Stress_tensor

Patch to calculate the stress tensor matrix in Multiwfn.

How to get the path-packets?

The bash script path-packets.sh uses Multiwfn version 3.8 (dev) Update [2024-Nov-13]. Released in http://sobereva.com/multiwfn/

cd Multiwfn
patch < patch_packets.path
make -j #

bash path-packets.sh <waveFunctionFile>

See: http://sobereva.com/wfnbbs/viewtopic.php?id=954 and http://sobereva.com/wfnbbs/viewtopic.php?id=1540

Stress tensor stiffness

Biphenyl C12H10 (B3LYP / 6-311G(2d,2p))

Stress tensor ellipticity

Path-Packets

Dimer Li-Li (CAM-B3LYP / ANO-RCC-FULL)

Path-Packets

Ethene C2H4 (B3LYP / DEF2-TZVP)