- psi4.driver.qcdb.vib.print_molden_vibs(vibinfo, atom_symbol, geom, standalone=True)¶
Format vibrational analysis for Molden.
bool) – Whether returned string prefixed “[Molden Format]” for standalone rather than append.
vibinfo formatted for Molden, including FREQ, FR-COORD, & FR-NORM-COORD fields.
- Return type:
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.