Psi4
Namespaces | Macros | Functions

Compute the three tensors needed for Raman Optical Activity. More...

#include <cstdio>
#include <cstring>
#include <cstdlib>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libpsio/psio.h"
#include "psi4/libqt/qt.h"
#include "psi4/physconst.h"
#include "MOInfo.h"
#include "Params.h"
#include "Local.h"
#include "globals.h"

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::ccresponse
 

Macros

#define EXTERN
 

Functions

void psi::ccresponse::pertbar (const char *pert, int irrep, int anti)
 
void psi::ccresponse::compute_X (const char *pert, int irrep, double omega)
 
void psi::ccresponse::linresp (double *tensor, double A, double B, const char *pert_x, int x_irrep, double omega_x, const char *pert_y, int y_irrep, double omega_y)
 
void psi::ccresponse::roa (void)
 

Detailed Description

Compute the three tensors needed for Raman Optical Activity.

ROA requires the following polarizability tensors: (1) electric-dipole/electric-dipole; (2) electric-dipole/electric-quadrupole; and (3) electric-dipole/magnetic-dipole.

-TDC, August 2009

Macro Definition Documentation

#define EXTERN