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qm2_parameters.F90
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qm2_parameters.F90
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! <compile=optimized>
#include "copyright.h"
#include "../include/dprec.fh"
!***********************************************************
! Written by: Ross Walker (TSRI 2005)
! Updates by: Andreas Goetz (SDSC 2009)
! Converted into module by: Taisung Lee (Rutgers, 2011)
! File contains the semi-empirical parameters for use in amber qmmm.
! This file is not intended to be used directly but instead, for speed, is designed
! to be loaded into a parameter array for each atom.
!***********************************************************
module QM2_parameters
use ElementOrbitalIndex, only :NumberElements
use qmmm_qmtheorymodule, only :qmTheoryType
implicit none
_REAL_, dimension(1:NumberElements) :: heat_of_form
_REAL_, dimension(1:NumberElements) :: elec_eng_pddgpm3,elec_eng_pddgpm3_08, elec_eng_pddgmndo
_REAL_, dimension(1:NumberElements) :: s_orb_exp_mndo, s_orb_exp_am1, s_orb_exp_pm3, s_orb_exp_pddgpm3, &
s_orb_exp_am1dhfr, &
s_orb_exp_pddgpm3_08, s_orb_exp_pddgmndo, s_orb_exp_rm1, &
s_orb_exp_pm6, s_orb_exp_mndod, s_orb_exp_am1d
_REAL_, dimension(1:NumberElements) :: p_orb_exp_mndo, p_orb_exp_am1, p_orb_exp_pm3, p_orb_exp_pddgpm3, &
p_orb_exp_am1dhfr, &
p_orb_exp_pddgpm3_08, p_orb_exp_pddgmndo, p_orb_exp_rm1, &
p_orb_exp_pm6, p_orb_exp_mndod, p_orb_exp_am1d
_REAL_, dimension(1:NumberElements) :: d_orb_exp_mndod, d_orb_exp_am1d, d_orb_exp_pm6
_REAL_, dimension(1:NumberElements) :: s_orb_exp_tail_mndod, p_orb_exp_tail_mndod, d_orb_exp_tail_mndod
_REAL_, dimension(1:NumberElements) :: s_orb_exp_tail_am1d, p_orb_exp_tail_am1d, d_orb_exp_tail_am1d
_REAL_, dimension(1:NumberElements) :: s_orb_exp_tail_pm6, p_orb_exp_tail_pm6, d_orb_exp_tail_pm6
_REAL_, dimension(1:NumberElements) :: betas_mndo, betas_am1, betas_pm3, betas_pddgpm3, betas_pddgpm3_08, &
betas_am1dhfr, &
betas_pddgmndo, betas_pm3carb1, betas_rm1, betas_pm6, betas_mndod, betas_am1d
_REAL_, dimension(1:NumberElements) :: betap_mndo, betap_am1, betap_pm3, betap_pddgpm3, betap_pddgpm3_08, &
betap_am1dhfr, &
betap_pddgmndo, betap_pm3carb1, betap_rm1, betap_pm6, betap_mndod, betap_am1d
_REAL_, dimension(1:NumberElements) ::betad_mndod, betad_am1d, betad_pm6
_REAL_, dimension(1:NumberElements) ::GNN_am1d
_REAL_, dimension(1:NumberElements) :: rho_core_am1d, rho_core_mndod, rho_core_pm6
_REAL_, dimension(1:4,NumberElements) :: FN1_am1, FN2_am1, FN3_am1
_REAL_, dimension(1:4,NumberElements) :: FN1_am1dhfr, FN2_am1dhfr, FN3_am1dhfr
_REAL_, dimension(1:4,NumberElements) :: FN1_am1d, FN2_am1d, FN3_am1d
_REAL_, dimension(1:4,NumberElements) :: FN1_rm1, FN2_rm1, FN3_rm1
_REAL_, dimension(1:4,NumberElements) :: FN1_pm3, FN2_pm3, FN3_pm3
_REAL_, dimension(1:4,NumberElements) :: FN1_pm6, FN2_pm6, FN3_pm6
_REAL_, dimension(1:4,NumberElements) :: FN1_pddgpm3, FN2_pddgpm3, FN3_pddgpm3
_REAL_, dimension(1:4,NumberElements) :: FN1_pddgpm3_08, FN2_pddgpm3_08, FN3_pddgpm3_08
_REAL_, dimension(1:NumberElements) :: GSS_mndo, GSP_mndo, GPP_mndo, GP2_mndo, HSP_mndo
_REAL_, dimension(1:NumberElements) :: GSS_mndod, GSP_mndod, GPP_mndod, GDD_mndod, GP2_mndod, HSP_mndod
_REAL_, dimension(1:NumberElements) :: GSS_am1, GSP_am1, GPP_am1, GP2_am1, HSP_am1
_REAL_, dimension(1:NumberElements) :: GSS_am1dhfr, GSP_am1dhfr, GPP_am1dhfr, GP2_am1dhfr, HSP_am1dhfr
_REAL_, dimension(1:NumberElements) :: GSS_am1d, GSP_am1d, GPP_am1d, GDD_am1d, GP2_am1d, HSP_am1d
_REAL_, dimension(1:NumberElements) :: GSS_rm1, GSP_rm1, GPP_rm1, GP2_rm1, HSP_rm1
_REAL_, dimension(1:NumberElements) :: GSS_pm3, GSP_pm3, GPP_pm3, GP2_pm3, HSP_pm3
_REAL_, dimension(1:NumberElements) :: GSS_pm6, GSP_pm6, GPP_pm6, GP2_pm6, HSP_pm6
_REAL_, dimension(1:NumberElements) :: GSS_pddgpm3, GSP_pddgpm3, GPP_pddgpm3, GP2_pddgpm3, HSP_pddgpm3
_REAL_, dimension(1:NumberElements) :: GSS_pddgpm3_08, GSP_pddgpm3_08, GPP_pddgpm3_08, GP2_pddgpm3_08, HSP_pddgpm3_08
_REAL_, dimension(1:NumberElements) :: GSS_pddgmndo, GSP_pddgmndo, GPP_pddgmndo, GP2_pddgmndo, HSP_pddgmndo
_REAL_, dimension(1:NumberElements) :: alp_mndo, alp_am1, alp_pm3, alp_pddgpm3, alp_pddgpm3_08, &
alp_am1dhfr, &
alp_pddgmndo, alp_pm3carb1, alp_rm1, alp_pm6, alp_mndod, alp_am1d
! Note: alp_pm6 for PM6 does not contain PM6 parameters but PM3 parameters. For elements which are not parametrized
! for PM3, the parameters have been guessed by Andreas Goetz (AWG). These parameters are only used for QM/MM
! core/resp charge interactions.
! PM6 uses a pair wise core core potential so we need 2D arrays containing both exponent and coefficient.
_REAL_, dimension(NumberElements,NumberElements) :: alpab_pm6 !Exponent
_REAL_, dimension(NumberElements,NumberElements) :: xab_pm6 !Coefficient
! PM3-MAIS arrays. Implementation by the Paesani group
_REAL_, dimension(NumberElements,NumberElements,1:3) :: alpab_pm3mais
_REAL_, dimension(NumberElements,NumberElements,1:3) :: betab_pm3mais
_REAL_, dimension(NumberElements,NumberElements,1:3) :: gamab_pm3mais
_REAL_, dimension(1:NumberElements) :: USS_mndo, USS_mndod, USS_am1, USS_am1d, USS_pm3, USS_pddgpm3, USS_pddgpm3_08, &
USS_am1dhfr, &
USS_pddgmndo, USS_pm3carb1, USS_rm1, USS_pm6
_REAL_, dimension(1:NumberElements) :: UPP_mndo, UPP_mndod, UPP_am1, UPP_am1d, UPP_pm3, UPP_pddgpm3, UPP_pddgpm3_08, &
UPP_am1dhfr, &
UPP_pddgmndo, UPP_pm3carb1, UPP_rm1, UPP_pm6
_REAL_, dimension(1:NumberElements) :: UDD_mndod, UDD_am1d, UDD_pm6
_REAL_, dimension(1:NumberElements) :: PDDGC1_pm3, PDDGC2_pm3, PDDGE1_pm3, PDDGE2_pm3
_REAL_, dimension(1:NumberElements) :: PDDGC1_pm3_08, PDDGC2_pm3_08, PDDGE1_pm3_08, PDDGE2_pm3_08
_REAL_, dimension(1:NumberElements) :: PDDGC1_mndo, PDDGC2_mndo, PDDGE1_mndo, PDDGE2_mndo
_REAL_, dimension(1:2,NumberElements) :: scale_f1_PM3MMX, scale_f2_PM3MMX ! PM3/MM*
_REAL_, dimension(1:2,NumberElements) :: scale_f1_PM3MMX2, scale_f2_PM3MMX2 ! PM3/MM* 2nd version
_REAL_, dimension(1:NumberElements) :: rho_PM3MMX2 ! PM3/MM* 2nd version
! Pre-computed Slater-Condon parameters for PM6 (some elements)
_REAL_, dimension(1:NumberElements) :: F0SD_pm6, G2SD_pm6
! The atomic electronic energy (called EISOL in MOPAC and elec_eng in SQM) should be
! computed from one-center two-eletron parameters
! This is currently only implemented for atoms with s and p orbitals
! For d orbitals we currently use EISOL from MOPAC
! This should be changed
_REAL_, dimension(1:NumberElements) :: EISOL_pm6
integer, dimension(1:NumberElements) :: mndo_ref_index, mndod_ref_index, am1_ref_index, am1d_ref_index, pm3_ref_index, &
pm3carb1_ref_index, rm1_ref_index, pm6_ref_index, pm3znb_ref_index
integer, dimension(1:NumberElements) :: pddgpm3_ref_index, pddgpm3_08_ref_index, pddgmndo_ref_index
integer, dimension(1:NumberElements) :: am1dhfr_ref_index
!Index for printing parameter origin in qm_print_ref()
integer, dimension(1:NumberElements) :: core_chg, ios, iop, nsshell
integer, dimension(1:NumberElements) :: natomic_orbs
integer, dimension(1:NumberElements) :: NUM_FN_am1, NUM_FN_am1d, NUM_FN_pm3, NUM_FN_pddgpm3, &
NUM_FN_am1dhfr, &
NUM_FN_pddgpm3_08, NUM_FN_rm1, NUM_FN_pm6
!Number of FN arrays that are not zero
! OPNQ parameters
logical, dimension(1:NumberElements) ::qxd_supported
_REAL_, dimension(1:NumberElements) ::qxd_s, qxd_z0, qxd_zq, qxd_d0, qxd_dq, qxd_q0, qxd_qq, qxd_neff
logical, dimension(1:NumberElements) :: element_supported_mndo, element_supported_mndod, &
element_supported_am1, element_supported_am1d, &
element_supported_am1dhfr, &
element_supported_pm3, element_supported_pddgpm3, &
element_supported_pddgpm3_08, element_supported_pddgmndo, &
element_supported_rm1, element_supported_pm6, &
element_supported_pm3mais, &
element_supported_pm3mmx, & ! qmmm_int==3, MODIFIED PM3/MM*
element_supported_pm3mmx2, & ! qmmm_int==4, MODIFIED PM3/MM* 2nd version
element_supported_opnq ! OPNQ
contains
subroutine InitializeParameter(currentTheory)
use ParameterReader, only: ParameterEntry, GetNumberParameterEntries, GetParameterEntry, ParameterFileExisting
#ifdef MPI
use qmmm_module, only : qmmm_mpi
#endif /* MPI */
implicit none
#ifdef MPI
include 'mpif.h'
integer::ierr
#endif /* MPI */
type (qmTheoryType), intent(in)::currentTheory
type(ParameterEntry)::temp
! local variables
integer :: atomic_number, n, i
logical :: userDefinedVariable
_REAL_ :: tempIntegerInReal
! SECTION 1: Parameters common to all semi-empirical methods
!-----------------------------------------------------------
! core_chg = core charges of elements
! heat_of_form = heat of formation
! natomic_orbs = number of atomic orbitals
!***********************************************************************
!* VALENCE SHELLS ARE DEFINED AS *
!* PQN VALENCE SHELLS *
!* P-GROUP F-GROUP TRANSITION METALS *
!* 1 1S *
!* 2 2S 2P *
!* 3 3S 3P OR 3S 3P 3D *
!* 4 4S 4P 4S 4P 3D *
!* 5 5S 5P 5S 5P 4D *
!* 6 6S 6P 6S 4F 6S 6P 5D *
!* 7 NOT ASSIGNED YET ****DO NOT USE**** *
!***********************************************************************
!Enthalpies of formation of gaseous atoms are take from 'Annual reports,
!1974, 71B, P117'
!NOTE: for natomic_orbs only values of 1 and 4 are currently supported.
core_chg( 1) = 1; natomic_orbs( 1) = 1; heat_of_form( 1) = 52.102D0 !H
core_chg( 2) = 0; natomic_orbs( 2) = 1; heat_of_form( 2) = 0.000D0 !He
core_chg( 3) = 1; natomic_orbs( 3) = 4; heat_of_form( 3) = 38.410D0 !Li
core_chg( 4) = 2; natomic_orbs( 4) = 4; heat_of_form( 4) = 76.960D0 !Be
core_chg( 5) = 3; natomic_orbs( 5) = 4; heat_of_form( 5) =135.700D0 !B
core_chg( 6) = 4; natomic_orbs( 6) = 4; heat_of_form( 6) =170.890D0 !C
core_chg( 7) = 5; natomic_orbs( 7) = 4; heat_of_form( 7) =113.000D0 !N
core_chg( 8) = 6; natomic_orbs( 8) = 4; heat_of_form( 8) = 59.559D0 !O
core_chg( 9) = 7; natomic_orbs( 9) = 4; heat_of_form( 9) = 18.890D0 !F
core_chg( 10) = 0; natomic_orbs( 10) = 4; heat_of_form( 10) = 0.000D0 !Ne
core_chg( 11) = 1; natomic_orbs( 11) = 4; heat_of_form( 11) = 25.850D0 !Na
core_chg( 12) = 2; natomic_orbs( 12) = 4; heat_of_form( 12) = 35.000D0 !Mg
core_chg( 13) = 3; natomic_orbs( 13) = 4; heat_of_form( 13) = 79.490D0 !Al
core_chg( 14) = 4; natomic_orbs( 14) = 4; heat_of_form( 14) =108.390D0 !Si
core_chg( 15) = 5; natomic_orbs( 15) = 4; heat_of_form( 15) = 75.570D0 !P
core_chg( 16) = 6; natomic_orbs( 16) = 4; heat_of_form( 16) = 66.400D0 !S
core_chg( 17) = 7; natomic_orbs( 17) = 4; heat_of_form( 17) = 28.990D0 !Cl
core_chg( 18) = 0; natomic_orbs( 18) = 4; heat_of_form( 18) = 0.000D0 !Ar
core_chg( 19) = 1; natomic_orbs( 19) = 4; heat_of_form( 19) = 21.420D0 !K
core_chg( 20) = 2; natomic_orbs( 20) = 4; heat_of_form( 20) = 42.600D0 !Ca
core_chg( 21) = 3; natomic_orbs( 21) = 9; heat_of_form( 21) = 90.300D0 !Sc
core_chg( 22) = 4; natomic_orbs( 22) = 9; heat_of_form( 22) =112.300D0 !Ti
core_chg( 23) = 5; natomic_orbs( 23) = 9; heat_of_form( 23) =122.900D0 !V
core_chg( 24) = 6; natomic_orbs( 24) = 9; heat_of_form( 24) = 95.000D0 !Cr
core_chg( 25) = 7; natomic_orbs( 25) = 9; heat_of_form( 25) = 67.700D0 !Mn
core_chg( 26) = 8; natomic_orbs( 26) = 9; heat_of_form( 26) = 99.300D0 !Fe
core_chg( 27) = 9; natomic_orbs( 27) = 9; heat_of_form( 27) =102.400D0 !Co
core_chg( 28) =10; natomic_orbs( 28) = 9; heat_of_form( 28) =102.800D0 !Ni
core_chg( 29) =11; natomic_orbs( 29) = 9; heat_of_form( 29) = 80.700D0 !Cu
core_chg( 30) = 2; natomic_orbs( 30) = 4; heat_of_form( 30) = 31.170D0 !Zn
core_chg( 31) = 3; natomic_orbs( 31) = 4; heat_of_form( 31) = 65.400D0 !Ga
core_chg( 32) = 4; natomic_orbs( 32) = 4; heat_of_form( 32) = 89.500D0 !Ge
core_chg( 33) = 5; natomic_orbs( 33) = 4; heat_of_form( 33) = 72.300D0 !As
core_chg( 34) = 6; natomic_orbs( 34) = 4; heat_of_form( 34) = 54.300D0 !Se
core_chg( 35) = 7; natomic_orbs( 35) = 4; heat_of_form( 35) = 26.740D0 !Br
core_chg( 36) = 0; natomic_orbs( 36) = 4; heat_of_form( 36) = 0.000D0 !Kr
core_chg( 37) = 1; natomic_orbs( 37) = 4; heat_of_form( 37) = 19.600D0 !Rb
core_chg( 38) = 2; natomic_orbs( 38) = 4; heat_of_form( 38) = 39.100D0 !Sr
core_chg( 39) = 3; natomic_orbs( 39) = 9; heat_of_form( 39) =101.500D0 !Y
core_chg( 40) = 4; natomic_orbs( 40) = 9; heat_of_form( 40) =145.500D0 !Zr
core_chg( 41) = 5; natomic_orbs( 41) = 9; heat_of_form( 41) =172.400D0 !Nb
core_chg( 42) = 6; natomic_orbs( 42) = 9; heat_of_form( 42) =157.300D0 !Mo
core_chg( 43) = 7; natomic_orbs( 43) = 9; heat_of_form( 43) =162.000D0 !Tc
core_chg( 44) = 8; natomic_orbs( 44) = 9; heat_of_form( 44) =155.500D0 !Ru
core_chg( 45) = 9; natomic_orbs( 45) = 9; heat_of_form( 45) =133.000D0 !Rh
core_chg( 46) =10; natomic_orbs( 46) = 9; heat_of_form( 46) = 90.000D0 !Pd
core_chg( 47) =11; natomic_orbs( 47) = 9; heat_of_form( 47) = 68.100D0 !Ag
core_chg( 48) = 2; natomic_orbs( 48) = 4; heat_of_form( 48) = 26.720D0 !Cd
core_chg( 49) = 3; natomic_orbs( 49) = 4; heat_of_form( 49) = 58.000D0 !In
core_chg( 50) = 4; natomic_orbs( 50) = 4; heat_of_form( 50) = 72.200D0 !Sn
core_chg( 51) = 5; natomic_orbs( 51) = 4; heat_of_form( 51) = 63.200D0 !Sb
core_chg( 52) = 6; natomic_orbs( 52) = 4; heat_of_form( 52) = 47.000D0 !Te
core_chg( 53) = 7; natomic_orbs( 53) = 4; heat_of_form( 53) = 25.517D0 !I
core_chg( 54) = 0; natomic_orbs( 54) = 4; heat_of_form( 54) = 0.000D0 !Xe
core_chg( 55) = 1; natomic_orbs( 55) = 4; heat_of_form( 55) = 18.700D0 !Cs
core_chg( 56) = 2; natomic_orbs( 56) = 4; heat_of_form( 56) = 42.500D0 !Ba
core_chg( 57) = 3; natomic_orbs( 57) = 8; heat_of_form( 57) =103.100D0 !La
core_chg( 58) = 4; natomic_orbs( 58) = 8; heat_of_form( 58) =101.300D0 !Ce
core_chg( 59) = 5; natomic_orbs( 59) = 8; heat_of_form( 59) = 0.000D0 !Pr
core_chg( 60) = 6; natomic_orbs( 60) = 8; heat_of_form( 60) = 0.000D0 !Nd
core_chg( 61) = 7; natomic_orbs( 61) = 8; heat_of_form( 61) = 0.000D0 !Pm
core_chg( 62) = 8; natomic_orbs( 62) = 8; heat_of_form( 62) = 49.400D0 !Sm
core_chg( 63) = 9; natomic_orbs( 63) = 8; heat_of_form( 63) = 0.000D0 !Eu
core_chg( 64) =10; natomic_orbs( 64) = 8; heat_of_form( 64) = 0.000D0 !Gd
core_chg( 65) =11; natomic_orbs( 65) = 8; heat_of_form( 65) = 0.000D0 !Tb
core_chg( 66) =12; natomic_orbs( 66) = 8; heat_of_form( 66) = 0.000D0 !Dy
core_chg( 67) =13; natomic_orbs( 67) = 8; heat_of_form( 67) = 0.000D0 !Ho
core_chg( 68) =14; natomic_orbs( 68) = 8; heat_of_form( 68) = 75.800D0 !Er
core_chg( 69) =15; natomic_orbs( 69) = 8; heat_of_form( 69) = 0.000D0 !Tm
core_chg( 70) =16; natomic_orbs( 70) = 8; heat_of_form( 70) = 36.350D0 !Yb
core_chg( 71) = 3; natomic_orbs( 71) = 9; heat_of_form( 71) =102.100D0 !Lu
core_chg( 72) = 4; natomic_orbs( 72) = 9; heat_of_form( 72) =148.000D0 !Hf
core_chg( 73) = 5; natomic_orbs( 73) = 9; heat_of_form( 73) =186.900D0 !Ta
core_chg( 74) = 6; natomic_orbs( 74) = 9; heat_of_form( 74) =203.100D0 !W
core_chg( 75) = 7; natomic_orbs( 75) = 9; heat_of_form( 75) =185.000D0 !Re
core_chg( 76) = 8; natomic_orbs( 76) = 9; heat_of_form( 76) =188.000D0 !Os
core_chg( 77) = 9; natomic_orbs( 77) = 9; heat_of_form( 77) =160.000D0 !Ir
core_chg( 78) =10; natomic_orbs( 78) = 9; heat_of_form( 78) =135.200D0 !Pt
core_chg( 79) =11; natomic_orbs( 79) = 9; heat_of_form( 79) = 88.000D0 !Au
core_chg( 80) = 2; natomic_orbs( 80) = 4; heat_of_form( 80) = 14.690D0 !Hg
core_chg( 81) = 3; natomic_orbs( 81) = 4; heat_of_form( 81) = 43.550D0 !Tl
core_chg( 82) = 4; natomic_orbs( 82) = 4; heat_of_form( 82) = 46.620D0 !Pb
core_chg( 83) = 5; natomic_orbs( 83) = 4; heat_of_form( 83) = 50.100D0 !Bi
core_chg( 84) = 6; natomic_orbs( 84) = 4; heat_of_form( 84) = 0.000D0 !Po
core_chg( 85) = 7; natomic_orbs( 85) = 4; heat_of_form( 85) = 0.000D0 !At
core_chg( 86) = 0; natomic_orbs( 86) = 4; heat_of_form( 86) = 0.000D0 !Rn
! d-orbital support for 3rd row elements (except Na) (MNDOD)
if (currentTheory%MNDOD) then
core_chg( 11) = 1; natomic_orbs( 11) = 4; heat_of_form( 11) = 25.850D0 !Na
core_chg( 12) = 2; natomic_orbs( 12) = 4; heat_of_form( 12) = 35.000D0 !Mg
core_chg( 13) = 3; natomic_orbs( 13) = 9; heat_of_form( 13) = 79.490D0 !Al
core_chg( 14) = 4; natomic_orbs( 14) = 9; heat_of_form( 14) =108.390D0 !Si
core_chg( 15) = 5; natomic_orbs( 15) = 9; heat_of_form( 15) = 75.570D0 !P
core_chg( 16) = 6; natomic_orbs( 16) = 9; heat_of_form( 16) = 66.400D0 !S
core_chg( 17) = 7; natomic_orbs( 17) = 9; heat_of_form( 17) = 28.990D0 !Cl
core_chg( 35) = 7; natomic_orbs( 35) = 9; heat_of_form( 35) = 26.740D0 !Br
core_chg( 53) = 7; natomic_orbs( 53) = 9; heat_of_form( 53) = 25.517D0 !I
end if
if (currentTheory%AM1D) then
core_chg( 11) = 1; natomic_orbs( 11) = 4; heat_of_form( 11) = 25.850D0 !Na
core_chg( 12) = 2; natomic_orbs( 12) = 9; heat_of_form( 12) = 35.000D0 !Mg
core_chg( 13) = 3; natomic_orbs( 13) = 4; heat_of_form( 13) = 79.490D0 !Al
core_chg( 14) = 4; natomic_orbs( 14) = 4; heat_of_form( 14) =108.390D0 !Si
core_chg( 15) = 5; natomic_orbs( 15) = 9; heat_of_form( 15) = 75.570D0 !P
core_chg( 16) = 6; natomic_orbs( 16) = 4; heat_of_form( 16) = 66.400D0 !S
core_chg( 17) = 7; natomic_orbs( 17) = 4; heat_of_form( 17) = 28.990D0 !Cl
end if
! d-orbital support for 3rd row elements (PM6)
! other elements that use d orbitals with PM6 have been correctly assigned above
if (currentTheory%PM6) then
natomic_orbs( 13) = 9 !Al
natomic_orbs( 14) = 9 !Si
natomic_orbs( 15) = 9 !P
natomic_orbs( 16) = 9 !S
natomic_orbs( 17) = 9 !Cl
natomic_orbs( 33) = 9 !As
natomic_orbs( 34) = 9 !Se
natomic_orbs( 35) = 9 !Br
natomic_orbs( 51) = 9 !Sb
natomic_orbs( 52) = 9 !Te
natomic_orbs( 53) = 9 !I
natomic_orbs( 57) = 9 !La
end if
!Originally eisol the electronic energy used to be stored as a parameter. As did
!DD,QQ,AM,AD,AQ - Now we calculate these as they are actually derivatives of other
!parameters.
!For the electronic energy the calculation is:
!elec_eng = USS*IOS + UPP*IOP + UDD*IOD + GSS*GSSC + GPP*GPPC + GSP*GSPC + GP2*GP2C
! + HSP*HSPC
! where gssc is the number of two-electron terms of type <SS|SS>
! = max(ios-1,0)
! gspc is the number of two-electron terms of type <SS|PP>
! = ios * iop
! gp2c is the number of two-electron terms of type <PP|PP> + o.5 of the number of HPP
! integrals which is not used but instead is replaced by 0.5(GPP-GP2)
! = (iop * (iop-1))/2 + 0.5*(min(iop,6-iop)*((min(iop,6-iop)-1))/2
! gppc is minus 0.5 x the number of HPP integrals.
! = -0.5*(min(iop,6-iop)*((min(iop,6-iop)-1))/2
! HSPC is the number of two electron terms of type <SP|SP>.
! S and P must have the same spin. If P is non-zero there are two S electrons.
! = -iop
!
! H He
! Li Be B C N O F Ne
! Na Mg Al Si P S Cl Ar
! K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
! Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
! Cs Ba La Ce-Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
! Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Cb ++ + -- - Tv
! IOS
! &/ 1, 2, &! 2
! & 1, 2, 2, 2, 2, 2, 2, 0, &! 10
! & 1, 2, 2, 2, 2, 2, 2, 0, &! 18
! & 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 2, 2, 0, &! 36
! & 1, 2, 2, 2, 1, 1, 2, 1, 1, 0, 1, 2, 2, 2, 2, 2, 2, 0, &! 54
! & 1, 2, 2, 5*0,3*2,6*2, 2, 2, 1, 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 2, 0 ! 86
! IOP
! / 0 , 0, &! 2
! & 0, 0, 1, 2, 3, 4, 5, 6, &! 10
! & 0, 0, 1, 2, 3, 4, 5, 6, &! 18
! & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 36
! & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 54
! & 0, 0, 0, 14*0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6 ! 86
! so for PM3 carbon this would be:
!
! USS = -47.2703200D0
! IOS = 2
! UPP = -36.2669180D0
! IOP = 2
! GSS = 11.2007080D0
! GSSC = 1
! GPP = 10.7962920D0
! GPPC = -0.5 (-0.5*(2*1)/2)
! GSP = 10.2650270D0
! GSPC = 4
! GP2 = 9.0425660D0
! GP2C = 1 + 0.5 = 1.5
! HSP = 2.2909800D0
! HSPC = -2
!
! Therefore elec_eng_pm3(carbon) = -11.229917
!FILL IOS ARRAY - Initial S orbital occupancies
ios = (/ &
& 1, 2, &! 2
& 1, 2, 2, 2, 2, 2, 2, 0, &! 10
& 1, 2, 2, 2, 2, 2, 2, 0, &! 18
& 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 1, 2, 2, 2, 2, 2, 2, 0, &! 36
& 1, 2, 2, 2, 1, 1, 2, 1, 1, 0, 1, 2, 2, 2, 2, 2, 2, 0, &! 54
& 1, 2, 2, &
0, 0, 0, 0, 0, 2, 2, 2, 2, 2, 2, 2, 2, 2, &
2, 2, 1, 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 2, 0 /)
!FILL IOP ARRAY - Initial P orbital occupancies
iop = (/ &
& 0 , 0, &! 2
& 0, 0, 1, 2, 3, 4, 5, 6, &! 10
& 0, 0, 1, 2, 3, 4, 5, 6, &! 18
& 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 36
& 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6, &! 54
& 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 3, 4, 5, 6 /)
! For calculation of DD, QQ, AM, AD and AQ Arrays:
!
! DD = ( (4.0d0*s_orb_exp*p_orb_exp)**(nsshell+0.5d0) ) * (2.0d0*nsshell + 1)
! ----------------------------------------------------------------------
! ( (s_orb_exp + p_orb_exp)**(2.0d0*nsshell + 2.0d0) ) * sqrt(3.0d0)
!
! QQ = sqrt((4.0d0*nsshell**2+6.0d0*nsshell+2.0d0)/20.0d0)/p_orb_exp
!
! AM = gss/AU_TO_EV
!
! So for PM3 carbon this would be:
!
! nsshell = 2
! GSS = 11.2007080D0
! s_orb_exp = 1.5650850D0
! p_orb_exp = 1.8423450D0
! DD = ( (4.0d0*1.5650850D0*1.8423450D0)**(2+0.5d0) ) * (2.0d0*2 + 1)
! --------------------------------------------------------------------
! ( (1.5650850D0+1.8423450D0)**(2.0d0*2 + 2.0d0) ) * (sqrt(3.0d0)
! = 0.8332396384d0
! QQ = sqrt((4.0d0*4+6.0d0*2+2.0d0)/20.0)/1.8423450D0 = 0.664775d0
! AD = gdd1 + df*((hsp(i)/ev-hsp1)/(hsp2 - hsp1)
!FILL NSSHELL ARRAY - I believe that this is the S shell number - or essentially the row
! number in the periodic table.
nsshell = (/ &
& 1 , 1, &! 2
& 2, 2, 2, 2, 2, 2, 2, 2, &! 10
& 3, 3, 3, 3, 3, 3, 3, 3, &! 18
& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, &! 36
& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, &! 54
& 6, 6, 6, &
6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, &
6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 /)
!-----------------------------------------------------------
!END OF SECTION 1 - COMMON PARAMETERS
!-----------------------------------------------------------
!------------------------------------------------------------------------------
!SECTION 2 - MNDO, AM1, PM3, RM1, PM6, PDDG/PM3 and PDDG/MNDO PARAMS BY ELEMENT
!------------------------------------------------------------------------------
!This section contains the MNDO, AM1, RM1, PM3, PM6 and PDDG parameter sets
!for each element that is supported as well as additional scaling terms for PM3/MM*
!Set element supported array to false and then set each entry true
!as and when we add the parameters.
element_supported_mndo = .false.
element_supported_mndod = .false.
element_supported_am1 = .false.
element_supported_am1dhfr = .false.
element_supported_am1d = .false.
element_supported_rm1 = .false.
element_supported_pm3 = .false.
element_supported_pm3mmx = .false. ! PM3/MM*
element_supported_pm3mmx2 = .false. ! PM3/MM* 2nd version
element_supported_pm3mais = .false.
element_supported_pm6 = .false.
element_supported_pddgpm3 = .false.
element_supported_pddgpm3_08 = .false.
element_supported_pddgmndo = .false.
!Parameter meanings
! s_orb_exp, p_orb_exp - The Slater exponents of the basis functions
! betas, betap - two centre, one electron core integral parameters.
! FN1,FN2,FN3 - PM3 / AM1 / RM1 specific parameters for the core-core interactions
! GSS ::= (SS,SS)
! GPP ::= (PP,PP)
! GSP ::= (SS,PP)
! GP2 ::= (PP,P*P*)
! HSP ::= (SP,SP)
! GSS, GSP, GPP, GP2, HSP - Coulomb and exchange one centre-two electron integral params.
! DD, QQ, AD, AM, AQ - parameters for multipole expansion of the two centre, two electron integrals.
! ALP - Exponents for the core-core repulsion terms
! USS, UPP - electron kinetic energy integral parameters.
! Initialise the arrays
elec_eng_pddgmndo = 0.0d0 !Only pddg routines treat this as an independent parameter
elec_eng_pddgpm3 = 0.0d0 !in all others is calculated from the other parameters.
elec_eng_pddgpm3_08 = 0.0d0
s_orb_exp_mndo = 0.0d0
s_orb_exp_mndod = 0.0d0
s_orb_exp_am1 = 0.0d0
s_orb_exp_am1dhfr = 0.0d0
s_orb_exp_am1d = 0.0d0
s_orb_exp_rm1 = 0.0d0
s_orb_exp_pm3 = 0.0d0
s_orb_exp_pm6 = 0.0d0
s_orb_exp_pddgmndo = 0.0d0
s_orb_exp_pddgpm3 = 0.0d0
s_orb_exp_pddgpm3_08 = 0.0d0
p_orb_exp_mndo = 0.0d0
p_orb_exp_mndod = 0.0d0
p_orb_exp_am1 = 0.0d0
p_orb_exp_am1dhfr = 0.0d0
p_orb_exp_am1d = 0.0d0
p_orb_exp_rm1 = 0.0d0
p_orb_exp_pm3 = 0.0d0
p_orb_exp_pm6 = 0.0d0
p_orb_exp_pddgmndo = 0.0d0
p_orb_exp_pddgpm3 = 0.0d0
p_orb_exp_pddgpm3_08 = 0.0d0
d_orb_exp_mndod = 0.0d0
d_orb_exp_am1d = 0.0d0
d_orb_exp_pm6 = 0.0d0
s_orb_exp_tail_am1d = 0.0d0
p_orb_exp_tail_am1d = 0.0d0
d_orb_exp_tail_am1d = 0.0d0
s_orb_exp_tail_mndod = 0.0d0
p_orb_exp_tail_mndod = 0.0d0
d_orb_exp_tail_mndod = 0.0d0
s_orb_exp_tail_pm6 = 0.0d0
p_orb_exp_tail_pm6 = 0.0d0
d_orb_exp_tail_pm6 = 0.0d0
betas_mndo = 0.0d0
betas_mndod = 0.0d0
betas_am1 = 0.0d0
betas_am1dhfr = 0.0d0
betas_am1d = 0.0d0
betas_rm1 = 0.0d0
betas_pm3 = 0.0d0
betas_pm6 = 0.0d0
betas_pddgmndo = 0.0d0
betas_pddgpm3 = 0.0d0
betas_pddgpm3_08 = 0.0d0
betas_pm3carb1 = 0.0d0
betap_mndo = 0.0d0
betap_mndod = 0.0d0
betap_am1 = 0.0d0
betap_am1dhfr = 0.0d0
betap_am1d = 0.0d0
betap_rm1 = 0.0d0
betap_pm3 = 0.0d0
betap_pm6 = 0.0d0
betap_pddgmndo = 0.0d0
betap_pddgpm3 = 0.0d0
betap_pddgpm3_08 = 0.0d0
betap_pm3carb1 = 0.0d0
betad_mndod = 0.0d0
betad_am1d = 0.0d0
betad_pm6 = 0.0d0
GNN_am1d=1.0d0
rho_core_am1d=0.0d0
rho_core_mndod=0.0d0
rho_core_pm6=0.0d0
FN1_am1 = 0.0d0
FN2_am1 = 0.0d0
FN3_am1 = 0.0d0
FN1_am1dhfr = 0.0d0
FN2_am1dhfr = 0.0d0
FN3_am1dhfr = 0.0d0
NUM_FN_am1 = 0
NUM_FN_am1dhfr = 0
FN1_am1d = 0.0d0
FN2_am1d = 0.0d0
FN3_am1d = 0.0d0
NUM_FN_am1d = 0
FN1_rm1 = 0.0d0
FN2_rm1 = 0.0d0
FN3_rm1 = 0.0d0
NUM_FN_rm1 = 0
FN1_pm6 = 0.0d0
FN2_pm6 = 0.0d0
FN3_pm6 = 0.0d0
NUM_FN_pm6 = 0
FN1_pm3 = 0.0d0
FN2_pm3 = 0.0d0
FN3_pm3 = 0.0d0
NUM_FN_pm3 = 0
FN1_pddgpm3 = 0.0d0
FN2_pddgpm3 = 0.0d0
FN3_pddgpm3 = 0.0d0
NUM_FN_pddgpm3 = 0
FN1_pddgpm3_08 = 0.0d0
FN2_pddgpm3_08 = 0.0d0
FN3_pddgpm3_08 = 0.0d0
NUM_FN_pddgpm3_08 = 0
GSS_mndo = 0.0d0; GSP_mndo = 0.0d0; GPP_mndo = 0.0d0; GP2_mndo = 0.0d0; HSP_mndo = 0.0d0
GSS_mndod = 0.0d0; GSP_mndod = 0.0d0; GPP_mndod = 0.0d0; GDD_mndod = 0.0d0; GP2_mndod = 0.0d0; HSP_mndod = 0.0d0
GSS_am1 = 0.0d0; GSP_am1 = 0.0d0; GPP_am1 = 0.0d0; GP2_am1 = 0.0d0; HSP_am1 = 0.0d0
GSS_am1dhfr = 0.0d0; GSP_am1dhfr = 0.0d0; GPP_am1dhfr = 0.0d0; GP2_am1dhfr = 0.0d0; HSP_am1dhfr = 0.0d0
GSS_am1d = 0.0d0; GSP_am1d = 0.0d0; GPP_am1d = 0.0d0; GDD_am1d = 0.0d0; GP2_am1d = 0.0d0; HSP_am1d = 0.0d0
GSS_rm1 = 0.0d0; GSP_rm1 = 0.0d0; GPP_rm1 = 0.0d0; GP2_rm1 = 0.0d0; HSP_rm1 = 0.0d0
GSS_pm3 = 0.0d0; GSP_pm3 = 0.0d0; GPP_pm3 = 0.0d0; GP2_pm3 = 0.0d0; HSP_pm3 = 0.0d0
GSS_pm6 = 0.0d0; GSP_pm6 = 0.0d0; GPP_pm6 = 0.0d0; GP2_pm6 = 0.0d0; HSP_pm6 = 0.0d0
GSS_pddgmndo = 0.0d0; GSP_pddgmndo = 0.0d0; GPP_pddgmndo = 0.0d0; GP2_pddgmndo = 0.0d0; HSP_pddgmndo = 0.0d0
GSS_pddgpm3 = 0.0d0; GSP_pddgpm3 = 0.0d0; GPP_pddgpm3 = 0.0d0; GP2_pddgpm3 = 0.0d0; HSP_pddgpm3 = 0.0d0
GSS_pddgpm3_08 = 0.0d0; GSP_pddgpm3_08 = 0.0d0; GPP_pddgpm3_08 = 0.0d0; GP2_pddgpm3_08 = 0.0d0; HSP_pddgpm3_08 = 0.0d0
alp_mndo = 0.0d0; alp_mndod = 0.0d0; alp_am1=0.0d0; alp_am1d=0.0d0; alp_rm1=0.0d0; alp_pm3 = 0.0d0; alp_pddgmndo = 0.0d0
alp_am1dhfr=0.0d0
alp_pddgpm3 = 0.0d0; alp_pddgpm3_08 = 0.0d0; alp_pm3carb1 = 0.0d0; alp_pm6 = 0.0d0
uss_mndo = 0.0d0; uss_mndod = 0.0d0; uss_am1=0.0d0; uss_am1d=0.0d0
uss_am1dhfr=0.0d0
uss_rm1=0.0d0; uss_pm3=0.0d0; uss_pm6=0.0d0; uss_pddgmndo = 0.0d0
uss_pddgpm3 = 0.0d0; uss_pddgpm3_08 = 0.0d0; uss_pm3carb1 = 0.0d0
upp_mndo = 0.0d0; upp_mndod = 0.0d0; upp_am1=0.0d0; upp_am1d=0.0d0
upp_am1dhfr=0.0d0
upp_rm1=0.0d0; upp_pm3=0.0d0; upp_pm6=0.0d0; upp_pddgmndo = 0.0d0
upp_pddgpm3 = 0.0d0; upp_pddgpm3_08 = 0.0d0; upp_pm3carb1 = 0.0d0
udd_mndod = 0.0d0; udd_am1d = 0.0d0; udd_pm6 = 0.0d0
PDDGC1_pm3 = 0.0d0; PDDGC2_pm3 = 0.0d0; PDDGE1_pm3 = 0.0d0; PDDGE2_pm3 = 0.0d0
PDDGC1_pm3_08 = 0.0d0; PDDGC2_pm3_08 = 0.0d0; PDDGE1_pm3_08 = 0.0d0; PDDGE2_pm3_08 = 0.0d0
PDDGC1_mndo = 0.0d0; PDDGC2_mndo = 0.0d0; PDDGE1_mndo = 0.0d0; PDDGE2_mndo = 0.0d0
F0SD_pm6 = 0.0d0
G2SD_pm6 = 0.0d0
! To be removed
EISOL_pm6 = 0.0d0
mndo_ref_index = 0; mndod_ref_index = 0; am1_ref_index = 0; am1d_ref_index = 0
am1dhfr_ref_index = 0
rm1_ref_index = 0; pm3_ref_index = 0; pm6_ref_index = 0
pm3carb1_ref_index = 0
pddgpm3_ref_index = 0; pddgpm3_08_ref_index = 0; pddgmndo_ref_index = 0
alpab_pm6 = 0.0d0
xab_pm6 = 0.0d0
! PM3-MAIS parameters.
alpab_pm3mais = 0.0d0
betab_pm3mais = 0.0d0
gamab_pm3mais = 0.0d0
scale_f1_pm3mmx= 0.0d0; scale_f2_pm3mmx = 0.0d0 ! PM3/MM*
scale_f1_pm3mmx2= 0.0d0; scale_f2_pm3mmx2 = 0.0d0 ! PM3/MM* 2nd version
rho_pm3mmx2 = 0.0d0
! OPNQ
qxd_supported=.false.
qxd_s=0.0d0; qxd_z0=0.0d0; qxd_zq=0.0d0; qxd_d0=0.0d0; qxd_dq=0.0d0
qxd_q0=0.0d0; qxd_qq=0.0d0; qxd_neff=0.0d0
!------- EXPLANATION OF PARAMETER FIELDS ------------
!xxx_ref_index = a character array index for where to find the text to
! print as the citation for this parameter set.
!element_supported_xxx = flag for whether parameters exist for this element.
!s_orb_exp_xxx = s-type Slater atomic orbital exponent (zeta-s)
!p_orb_exp_xxx = p-type Slater atomic orbital exponent (zeta-p)
!betas_xxx = s atomic orbital one-electron two-center resonance integral term.
!betap_xxx = p atomic orbital one-electron two-center resonance integral term.
!alp_xx = atom core-core repulsion term.
!FN1(1:4) = Gaussian multiplier for the ith Gaussian of atom. (ai)
!FN2(1:4) = Gaussian exponent multiplier for the ith Gaussian of atom. (bi)
!FN3(1:4) = radial center of the ith Gaussian of atom. (ci)
!NUM_FN_xxx = Number of i's.
!GSS_xxx = s-s atomic orbitals one-center two-electron repulsion integral.
!GSP_xxx = s-p atomic orbitals one-center two-electron replusion integral.
!GPP_xxx = p-p atomic orbitals one-center two-electron replusion integral.
!GP2_xxx = p-p' atomic orbitals one-center two-electron replusion integral.
!HSP_xxx = s-p atomic orbital one-center two-electron exchange integral.
!USS_xxx = s atomic orbital one-electron one-center integral.
!UPP_xxx = p atomic orbital one-electron one-center integral.
!----------------------------------------------------
!-------------------
!HYDROGEN
!-------------------
!Notes for elec eng: IOS = 1, IOP = 0, GSSC = 0, GPPC = 0, GSPC = 0, GP2C = 0, HSP = 0
atomic_number = 1
!MNDO
! Reference: M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) (Index = 1)
mndo_ref_index(atomic_number) = 1
element_supported_mndo(atomic_number) = .true.
s_orb_exp_mndo(atomic_number) = 1.3319670D0
p_orb_exp_mndo(atomic_number) = 0.0d0
betas_mndo(atomic_number) = -6.9890640D0
betap_mndo(atomic_number) = 0.0d0
GSS_mndo(atomic_number) = 12.848D00
alp_mndo(atomic_number) = 2.5441341D0
USS_mndo(atomic_number) = -11.9062760D0
UPP_mndo(atomic_number) = 0.0d0
!MNDOD (same as MNDO)
! Reference: M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) (Index = 1)
mndod_ref_index(atomic_number) = 1
element_supported_mndod(atomic_number) = .true.
s_orb_exp_mndod(atomic_number) = 1.3319670D0
p_orb_exp_mndod(atomic_number) = 0.0d0
betas_mndod(atomic_number) = -6.9890640D0
betap_mndod(atomic_number) = 0.0d0
GSS_mndod(atomic_number) = 12.848D00
alp_mndod(atomic_number) = 2.5441341D0
USS_mndod(atomic_number) = -11.9062760D0
UPP_mndod(atomic_number) = 0.0d0
!AM1
! Reference: M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) (Index = 17)
am1_ref_index(atomic_number) = 17
element_supported_am1(atomic_number) = .true.
s_orb_exp_am1(atomic_number) = 1.1880780D0
p_orb_exp_am1(atomic_number) = 0.0d0
betas_am1(atomic_number) = -6.1737870D0
betap_am1(atomic_number) = 0.0d0
FN1_am1(1,atomic_number) = 0.1227960D0
FN2_am1(1,atomic_number) = 5.0000000D0
FN3_am1(1,atomic_number) = 1.2000000D0
FN1_am1(2,atomic_number) = 0.0050900D0
FN2_am1(2,atomic_number) = 5.0000000D0
FN3_am1(2,atomic_number) = 1.8000000D0
FN1_am1(3,atomic_number) =-0.0183360D0
FN2_am1(3,atomic_number) = 2.0000000D0
FN3_am1(3,atomic_number) = 2.1000000D0
FN1_am1(4,atomic_number) = 0.0d0
FN2_am1(4,atomic_number) = 0.0d0
FN3_am1(4,atomic_number) = 0.0d0
NUM_FN_am1(atomic_number) = 3
GSS_am1(atomic_number) = 12.8480000D0
alp_am1(atomic_number) = 2.8823240D0
USS_am1(atomic_number) = -11.3964270D0
UPP_am1(atomic_number) = 0.0d0
!AM1/DHFR
! Reference: Doron et al. J. Chem. Theory Comput. 2011, 7, 3420–3437
am1dhfr_ref_index(atomic_number) = 105
element_supported_am1dhfr(atomic_number) = .true.
s_orb_exp_am1dhfr(atomic_number) = 1.24851395D0
p_orb_exp_am1dhfr(atomic_number) = 0.0d0
betas_am1dhfr(atomic_number) = -6.33105768D0
betap_am1dhfr(atomic_number) = 0.0d0
FN1_am1dhfr(1,atomic_number) = 0.10477938D0
FN2_am1dhfr(1,atomic_number) = 5.11512463D0
FN3_am1dhfr(1,atomic_number) = 1.15101043D0
FN1_am1dhfr(2,atomic_number) = -0.01289865D0
FN2_am1dhfr(2,atomic_number) = 5.18465935D0
FN3_am1dhfr(2,atomic_number) = 1.75423483D0
FN1_am1dhfr(3,atomic_number) =-0.01178407D0
FN2_am1dhfr(3,atomic_number) = 1.98528456D0
FN3_am1dhfr(3,atomic_number) = 2.19234758D0
FN1_am1dhfr(4,atomic_number) = 0.0d0
FN2_am1dhfr(4,atomic_number) = 0.0d0
FN3_am1dhfr(4,atomic_number) = 0.0d0
NUM_FN_am1dhfr(atomic_number) = 3
GSS_am1dhfr(atomic_number) = 12.84709466D0
alp_am1dhfr(atomic_number) = 2.98632722D0
USS_am1dhfr(atomic_number) = -10.68984024D0
UPP_am1dhfr(atomic_number) = 0.0d0
!AM1D
! Reference: K. Nam, Q. Cui, J. Gao, D. York. J. CHEM. THEO. COMP., 3, 486, (2007) (102) AM1/d-PhoT
am1d_ref_index(atomic_number) = 102
element_supported_am1d(atomic_number) = .true.
s_orb_exp_am1d(atomic_number) = 1.143846D0
p_orb_exp_am1d(atomic_number) = 0.0d0
betas_am1d(atomic_number) = -5.9111080D0
betap_am1d(atomic_number) = 0.0d0
FN1_am1d(1,atomic_number) = 0.106238D0
FN2_am1d(1,atomic_number) = 5.735290D0
FN3_am1d(1,atomic_number) = 1.261430D0
FN1_am1d(2,atomic_number) = 0.004043D0
FN2_am1d(2,atomic_number) = 7.080122D0
FN3_am1d(2,atomic_number) = 2.084095D0
FN1_am1d(3,atomic_number) =-0.002800D0
FN2_am1d(3,atomic_number) = 0.739913D0
FN3_am1d(3,atomic_number) = 3.649474D0
FN1_am1d(4,atomic_number) = 0.0d0
FN2_am1d(4,atomic_number) = 0.0d0
FN3_am1d(4,atomic_number) = 0.0d0
NUM_FN_am1d(atomic_number) = 3
GSS_am1d(atomic_number) = 13.737453D0
alp_am1d(atomic_number) = 2.884915D0
USS_am1d(atomic_number) = -10.934610D0
UPP_am1d(atomic_number) = 0.0d0
!PM3
! Reference J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). (Index 26)
pm3_ref_index(atomic_number) = 26
element_supported_pm3(atomic_number) = .true.
s_orb_exp_pm3(atomic_number) = 0.9678070D0
p_orb_exp_pm3(atomic_number) = 0.0d0
betas_pm3(atomic_number) = -5.6265120D0
betap_pm3(atomic_number) = 0.0d0
FN1_pm3(1,atomic_number) = 1.1287500D0
FN2_pm3(1,atomic_number) = 5.0962820D0
FN3_pm3(1,atomic_number) = 1.5374650D0
FN1_pm3(2,atomic_number) =-1.0603290D0
FN2_pm3(2,atomic_number) = 6.0037880D0
FN3_pm3(2,atomic_number) = 1.5701890D0
FN1_pm3(3,atomic_number) = 0.0d0
FN2_pm3(3,atomic_number) = 0.0d0
FN3_pm3(3,atomic_number) = 0.0d0
FN1_pm3(4,atomic_number) = 0.0d0
FN2_pm3(4,atomic_number) = 0.0d0
FN3_pm3(4,atomic_number) = 0.0d0
NUM_FN_pm3(atomic_number) = 2
GSS_pm3(atomic_number) = 14.7942080D0
alp_pm3(atomic_number) = 3.3563860D0
USS_pm3(atomic_number) = -13.0733210D0
UPP_pm3(atomic_number) = 0.0d0
!PM3/MM* - A reformulated QM core-MM charge interface. Has improved performance particularly
! for hydrogen-bonded molecules. Current parameters are only available for H, C, N
! and O QM atoms. For H, seperate parameter sets are assigned to H-H and H-heavy pairs.
! Reference: WANG,Q.T. and BRYCE,R.A. (2009) JCTC, 5, p2206
element_supported_pm3mmx(atomic_number) = .true.
! For H(QM)-H(MM)
scale_f1_pm3mmx(1,atomic_number) = 3.4D0
scale_f2_pm3mmx(1,atomic_number) = 3.6D0
! For H(QM)-Other MM
scale_f1_pm3mmx(2,atomic_number) = 2.2D0
scale_f2_pm3mmx(2,atomic_number) = 2.7D0
!PM3/MM* 2nd version
element_supported_pm3mmx2(atomic_number) = .true.
rho_pm3mmx2(atomic_number) = -0.293D0
! For H(QM)-H(MM)
scale_f1_pm3mmx2(1,atomic_number) = 3.147D0
scale_f2_pm3mmx2(1,atomic_number) = 3.210D0
! For H(QM)-Other MM
scale_f1_pm3mmx2(2,atomic_number) = 3.040D0
scale_f2_pm3mmx2(2,atomic_number) = 3.748D0
!PM6
! Reference J.J.P. Stewart, J. Mol. Mod., 13, 1173, (2007). (Index 35)
pm6_ref_index(atomic_number) = 35
element_supported_pm6(atomic_number) = .true.
s_orb_exp_pm6(atomic_number) = 1.268641d0
p_orb_exp_pm6(atomic_number) = 0.0d0
betas_pm6(atomic_number) = -8.352984d0
betap_pm6(atomic_number) = 0.0d0
FN1_pm6(1,atomic_number) = 0.024184d0
FN2_pm6(1,atomic_number) = 3.055953d0
FN3_pm6(1,atomic_number) = 1.786011d0
FN1_pm6(2,atomic_number) = 0.0d0
FN2_pm6(2,atomic_number) = 0.0d0
FN3_pm6(2,atomic_number) = 0.0d0
FN1_pm6(3,atomic_number) = 0.0d0
FN2_pm6(3,atomic_number) = 0.0d0
FN3_pm6(3,atomic_number) = 0.0d0
FN1_pm6(4,atomic_number) = 0.0d0
FN2_pm6(4,atomic_number) = 0.0d0
FN3_pm6(4,atomic_number) = 0.0d0
NUM_FN_pm6(atomic_number) = 1
GSS_pm6(atomic_number) = 14.448686d0
USS_pm6(atomic_number) = -11.246958d0
UPP_pm6(atomic_number) = 0.0d0
! alp_pm6 contains the PM3 parameter value
alp_pm6(atomic_number) = 3.3563860D0
!For pairwise core core terms see section 3 below.
!PDDG/PM3
! Reference Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (Index 29)
pddgpm3_ref_index(atomic_number) = 29
element_supported_pddgpm3(atomic_number) = .true.
elec_eng_pddgpm3(atomic_number) = -13.120566198192D0
s_orb_exp_pddgpm3(atomic_number) = 0.97278550084430D0
p_orb_exp_pddgpm3(atomic_number) = 0.0d0
betas_pddgpm3(atomic_number) = -6.1526542062173D0
betap_pddgpm3(atomic_number) = 0.0d0
FN1_pddgpm3(1,atomic_number) = 1.12224395962630D0
FN2_pddgpm3(1,atomic_number) = 4.70779030777590D0
FN3_pddgpm3(1,atomic_number) = 1.54709920873910D0
FN1_pddgpm3(2,atomic_number) =-1.0697373657305D0
FN2_pddgpm3(2,atomic_number) = 5.85799464741120D0
FN3_pddgpm3(2,atomic_number) = 1.56789274832050D0
FN1_pddgpm3(3,atomic_number) = 0.0d0
FN2_pddgpm3(3,atomic_number) = 0.0d0
FN3_pddgpm3(3,atomic_number) = 0.0d0
FN1_pddgpm3(4,atomic_number) = 0.0d0
FN2_pddgpm3(4,atomic_number) = 0.0d0
FN3_pddgpm3(4,atomic_number) = 0.0d0
NUM_FN_pddgpm3(atomic_number) = 2
GSS_pddgpm3(atomic_number) = 14.7942080D0
alp_pddgpm3(atomic_number) = 3.38168610300700D0
USS_pddgpm3(atomic_number) = -12.893272003385D0
UPP_pddgpm3(atomic_number) = 0.0d0
PDDGC1_pm3(atomic_number) = 0.05719290135800D0
PDDGC2_pm3(atomic_number) = -0.0348228612590D0
PDDGE1_pm3(atomic_number) = 0.66339504047230D0
PDDGE2_pm3(atomic_number) = 1.08190071942210D0
!PDDG/PM3_08
! Reference J. Tirado-Rives et al. J. CHEM. THEO. COMP., 4, 297, (2008) (Index 34)
pddgpm3_08_ref_index(atomic_number) = 34
element_supported_pddgpm3_08(atomic_number) = .true.
elec_eng_pddgpm3_08(atomic_number) = -13.248091d0
s_orb_exp_pddgpm3_08(atomic_number) = 0.988391d0
p_orb_exp_pddgpm3_08(atomic_number) = 0.0d0
betas_pddgpm3_08(atomic_number) = -6.162383d0
betap_pddgpm3_08(atomic_number) = 0.0d0
FN1_pddgpm3_08(1,atomic_number) = 1.127822d0
FN2_pddgpm3_08(1,atomic_number) = 4.750023d0
FN3_pddgpm3_08(1,atomic_number) = 1.549373d0
FN1_pddgpm3_08(2,atomic_number) =-1.074605d0
FN2_pddgpm3_08(2,atomic_number) = 5.870974d0
FN3_pddgpm3_08(2,atomic_number) = 1.566692d0
FN1_pddgpm3_08(3,atomic_number) = 0.0d0
FN2_pddgpm3_08(3,atomic_number) = 0.0d0
FN3_pddgpm3_08(3,atomic_number) = 0.0d0
FN1_pddgpm3_08(4,atomic_number) = 0.0d0
FN2_pddgpm3_08(4,atomic_number) = 0.0d0
FN3_pddgpm3_08(4,atomic_number) = 0.0d0
NUM_FN_pddgpm3_08(atomic_number) = 2
GSS_pddgpm3_08(atomic_number) = 14.7942080D0
alp_pddgpm3_08(atomic_number) = 3.34016d0
USS_pddgpm3_08(atomic_number) = -13.043714D0
UPP_pddgpm3_08(atomic_number) = 0.0d0
PDDGC1_pm3_08(atomic_number) = 0.057812d0
PDDGC2_pm3_08(atomic_number) =-0.035533d0
PDDGE1_pm3_08(atomic_number) = 0.683017d0
PDDGE2_pm3_08(atomic_number) = 1.113826d0
!PDDG/MNDO
! Reference: Repasky, Chandrasekhar and Jorgensen, 2002, J Comp Chem, 23: 1601-1622 (index 29)
pddgmndo_ref_index(atomic_number) = 29
element_supported_pddgmndo(atomic_number) = .true.
elec_eng_pddgmndo(atomic_number) = -12.015955786557D0
s_orb_exp_pddgmndo(atomic_number) = 1.32243115467370D0
p_orb_exp_pddgmndo(atomic_number) = 0.0d0
betas_pddgmndo(atomic_number) = -7.4935039195719D0
betap_pddgmndo(atomic_number) = 0.0d0
GSS_pddgmndo(atomic_number) = 12.848D00
alp_pddgmndo(atomic_number) = 2.49181323064320D0
USS_pddgmndo(atomic_number) = -11.724114276410D0
UPP_pddgmndo(atomic_number) = 0.0d0
PDDGC1_mndo(atomic_number) = -0.1088607444359D0
PDDGC2_mndo(atomic_number) = -0.0247060666203D0
PDDGE1_mndo(atomic_number) = 0.46072116172000D0
PDDGE2_mndo(atomic_number) = 1.29873123436820D0
!PM3CARB-1
!Reference: McNamara, J.P., Muslim, A.M., Abdel-Aal, H., Wang, H., Mohr, M., Hillier, I.H., Bryce, R.A.,
! 2004, Chem Phys Lett, 394, 429-436 (Index 28)
!Note: PM3CARB-1 is not a complete parameter set, it is simply PM3 with a few parameters changed for
! Oxygen and Hydrogen. So when loading these parameters into the correct structure the code
! needs to load pm3 parameters except for those that are different for PM3CARB-1
pm3carb1_ref_index(atomic_number) = 28
USS_PM3CARB1(atomic_number) = -13.514849D0
UPP_PM3CARB1(atomic_number) = 0.0d0
betas_PM3CARB1(atomic_number) = -4.011786D0
betap_PM3CARB1(atomic_number) = 0.0d0
alp_PM3CARB1(atomic_number) = 2.753199D0
!RM1
! Reference: G.B.ROCHA et al. J. COMP. CHEM., 27, 1101, (2006)
rm1_ref_index(atomic_number) = 33
element_supported_rm1(atomic_number) = .true.
s_orb_exp_rm1(atomic_number) = 1.08267366D0
p_orb_exp_rm1(atomic_number) = 0.0d0
betas_rm1(atomic_number) = -5.76544469D0
betap_rm1(atomic_number) = 0.0d0
FN1_rm1(1,atomic_number) = 0.10288875D0
FN2_rm1(1,atomic_number) = 5.90172268D0
FN3_rm1(1,atomic_number) = 1.17501185D0
FN1_rm1(2,atomic_number) = 0.06457449D0
FN2_rm1(2,atomic_number) = 6.41785671D0
FN3_rm1(2,atomic_number) = 1.93844484D0
FN1_rm1(3,atomic_number) =-0.03567387D0
FN2_rm1(3,atomic_number) = 2.80473127D0
FN3_rm1(3,atomic_number) = 1.63655241D0
FN1_rm1(4,atomic_number) = 0.0d0
FN2_rm1(4,atomic_number) = 0.0d0
FN3_rm1(4,atomic_number) = 0.0d0
NUM_FN_rm1(atomic_number) = 3
GSS_rm1(atomic_number) = 13.98321296D0
alp_rm1(atomic_number) = 3.06835947D0
USS_rm1(atomic_number) = -11.96067697D0
UPP_rm1(atomic_number) = 0.0d0
!-------------------
!END HYDROGEN
!-------------------
!-------------------
!HELIUM
!-------------------
!Notes for elec eng: IOS = 2, IOP = 0
atomic_number = 2
!PM6
! Reference J.J.P. Stewart, J. Mol. Mod., 13, 1173, (2007). (Index 35)
pm6_ref_index(atomic_number) = 35
element_supported_pm6(atomic_number) = .true.
s_orb_exp_pm6(atomic_number) = 3.313204d0
p_orb_exp_pm6(atomic_number) = 3.657133d0
betas_pm6(atomic_number) = -58.903774d0
betap_pm6(atomic_number) = -37.039974d0
FN1_pm6(1,atomic_number) = 0.0d0
FN2_pm6(1,atomic_number) = 0.0d0
FN3_pm6(1,atomic_number) = 0.0d0
FN1_pm6(2,atomic_number) = 0.0d0
FN2_pm6(2,atomic_number) = 0.0d0
FN3_pm6(2,atomic_number) = 0.0d0
FN1_pm6(3,atomic_number) = 0.0d0
FN2_pm6(3,atomic_number) = 0.0d0
FN3_pm6(3,atomic_number) = 0.0d0
FN1_pm6(4,atomic_number) = 0.0d0
FN2_pm6(4,atomic_number) = 0.0d0
FN3_pm6(4,atomic_number) = 0.0d0
NUM_FN_pm6(atomic_number) = 0
GSS_pm6(atomic_number) = 9.445299d0
GSP_pm6(atomic_number) = 11.201419d0
GPP_pm6(atomic_number) = 9.214548d0
GP2_pm6(atomic_number) = 13.046115d0
HSP_pm6(atomic_number) = 0.299954d0
USS_pm6(atomic_number) = -31.770969d0
UPP_pm6(atomic_number) = -5.856382d0
! alp_pm6 is a guess by AWG
alp_pm6(atomic_number) = 3.0d0
!For pairwise core core terms see section 3 below.
!-------------------
!END HELIUM
!-------------------