CDTK.Tools.GaussianLog module
Provides functions to access gaussian log files and retrieve information: – getNormalMode – getAtomNumber – getMasses – getCoordinates – tester
- CDTK.Tools.GaussianLog.g03toVTF(f, vtf=None)[source]
Generate a trajectory in .vtf format from a gaussian log file
- CDTK.Tools.GaussianLog.getAtomNumber(f)[source]
Get the number of atoms of a calculation stored in a log file f – full path to the gaussian file
- CDTK.Tools.GaussianLog.getBOMD(f)[source]
Get trajectory from a gaussian BOMD file Return a list of list, one for each geometry
- CDTK.Tools.GaussianLog.getCoordinates(f)[source]
Get the standard orientation coordinates from a gaussian freq file
- CDTK.Tools.GaussianLog.getMasses(f)[source]
Get the masses from a gaussian freq file. In this implementation the “Thermochemistry” section is used. f – full path to the gaussian file
- CDTK.Tools.GaussianLog.getNormalMode(f, i)[source]
Get the coordinates of a mode from a gaussian log file f – full path to the gaussian frequency file i – index of the normal mode to retrieve
- CDTK.Tools.GaussianLog.getNormalModeFreq(f, i)[source]
Get normal mode frequency of mode i from gaussian log file f – full path to the gaussian frequency file i – index of the normal mode to retrieve
- CDTK.Tools.GaussianLog.getSymbols(f)[source]
Get the list of atomic symbols from a gaussian log file
Their are taken from the mulliken population analysis, which is almost always there