- psi4.driver.gdma(wfn, datafile='')¶
Function to use wavefunction information in wfn and, if specified, additional commands in filename to run GDMA analysis with A. J. Stone’s program.
New in version 0.6.
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 .
>>> #  DMA analysis from MP2 wavefunction. N.B. gradient must be requested to generate MP2 density. >>> grad, wfn = gradient('mp2', return_wfn=True) >>> gdma(wfn)