print_molden_vibs¶

psi4.driver.qcdb.vib.print_molden_vibs(vibinfo, atom_symbol, geom, standalone=True)[source]¶

Format vibrational analysis for Molden.

Parameters

vibinfo (Dict[str, Datum]) – Holds results of vibrational analysis.
atom_symbol (Union[ndarray, List[str]]) – (nat,) element symbols for geometry of vibrational analysis.
geom (Union[ndarray, List[List[float]]]) – (nat, 3) geometry of vibrational analysis [a0].
standalone (bool) – Whether returned string prefixed “[Molden Format]” for standalone rather than append.

Returns

vibinfo formatted for Molden, including FREQ, FR-COORD, & FR-NORM-COORD fields.

Return type

str

Notes

Molden format spec from http://www.cmbi.ru.nl/molden/molden_format.html Specifies “atomic coordinates x,y,z and atomic displacements dx,dy,dz are all in Bohr (Atomic Unit of length)”

Despite it being quite wrong, imaginary modes are represented by a negative frequency.