gdma¶

psi4.driver.gdma(wfn, datafile='')[source]¶

Function to use wavefunction information in wfn and, if specified, additional commands in filename to run GDMA analysis.

New in version 0.6.

Returns:

None

Parameters:

wfn (Wavefunction) – set of molecule, basis, orbitals from which to generate DMA analysis
datafile (str) – optional control file (see GDMA manual) to peform more complicated DMA analyses. If this option is used, the File keyword must be set to read a filename.fchk, where filename is provided by WRITER_FILE_LABEL .

Examples:

>>> # [1] DMA analysis from MP2 wavefunction.  N.B. gradient must be requested to generate MP2 density.
>>> grad, wfn = gradient('mp2', return_wfn=True)
>>> gdma(wfn)