Vitor Hideyoshi 926ffc5c6b Translation of Gaussian Processes and Step Calculations Fixes ...

This commit temporarily uses Gaussian Heassian for step calculations, fixes fchk file reading, fixes step calculation, fixes log file and geoms formation. Also this commit adds type hinting to improve and facilitate the program development.

2021-12-08 21:16:06 -03:00

.vscode

Initial work in the Molecule and Atom class

2021-12-06 21:20:33 -03:00

diceplayer

Translation of Gaussian Processes and Step Calculations Fixes

2021-12-08 21:16:06 -03:00

control.in

Translation of Gaussian Processes and Step Calculations Fixes

2021-12-08 21:16:06 -03:00

phb.ljc

Translation of Gaussian Processes and Step Calculations Fixes

2021-12-08 21:16:06 -03:00

Description

Python Program for Molecular Optimization in Non-Vacuum Mediums

gaussian16python

751 KiB

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Python 100%