ESE-PM7: Easy Solvation Energy Evaluation from PM7 charges
ESE-PM7 is a simple, non-iterative COSMO-based method for evaluation of solvation free energies of molecules and ions for arbitrary solvents [2]. It requires semi-empirical gas-phase PM7 atomic charges only. To obtain the solvation free energy, the COSMO electrostatic term is supplemented by an extra correction that describes the cavitation energy, van der Waals and specific interactions. This term depends on atomic parameters that were adjusted using a reference dataset.
ESE-PM7 is essentially an adaptation of our uESE [3] and xESE [4] methods for semi-empirical charges.
The ESE-PM7 solvation free energy can be calculated by the program ESE-PM7:
ESE-PM7.exe – Windows version
ESE-PM7.x – Linux version
which can be downloaded here free of charge. The ESE-PM7 program can be called from the command line as follows:
ESE-PM7.exe input-file -solvent solvent
An example of an input file is available.
For converting a single-point PM7 Gaussian output to the charge input file a shell script can be employed. Note that you need to run a Gaussian job with the option PM7MOPAC.
Once you use results calculated by the ESE-PM7 program, you should include the following citations:
1. S. F. Vyboishchikov, ESE-PM7 program, Girona, 2021
2. S. F. Vyboishchikov, A. A. Voityuk, J. Chem. Inf. Model., 2021, 61, 4544–4553. DOI: 10.1021/acs.jcim.1c00885
3. S. F. Vyboishchikov, A. A. Voityuk, J. Comput. Chem., 2021, 42, 1184–1194. DOI: 10.1002/jcc.26531
4. A. A. Voityuk, S. F. Vyboishchikov, Phys. Chem. Chem. Phys. 2020, 22, 14591–14598. DOI: 10.1039/d0cp02667k
5. A. A. Voityuk,S. F. Vyboishchikov, Phys. Chem. Chem. Phys., 2019, 21, 875–874. DOI: 10.1039/c9cp03010g
Questions related to the ESE-PM7 method and program should be addressed to Sergei Vyboishchikov.
A DFT version of the program based on CM5 charges is also available.