Psi4
Namespaces | Functions
fd_geoms_freq_1.cc File Reference

fd_geoms_freq_1(): returns geometries necessary for finite-difference computation of frequencies from gradients; puts undisplaced geometry last in list More...

#include "findif.h"
#include "psi4/liboptions/liboptions_python.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/cdsalclist.h"

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 
 psi::findif
 

Functions

std::vector< SharedMatrix > psi::findif::fd_geoms_freq_1 (std::shared_ptr< Molecule >, Options &, int irrep=-1)
 

Detailed Description

fd_geoms_freq_1(): returns geometries necessary for finite-difference computation of frequencies from gradients; puts undisplaced geometry last in list