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:
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.