#include <r12_amps.h>
Inheritance diagram for sc::R12Amplitudes:
Public Member Functions | |
R12Amplitudes (const RefSCMatrix &T2_aa, const RefSCMatrix &T2_ab, const RefSCMatrix &Rvv_aa, const RefSCMatrix &Rvv_ab, const RefSCMatrix &Roo_aa, const RefSCMatrix &Roo_ab, const RefSCMatrix &Rvo_aa, const RefSCMatrix &Rvo_ab, const RefSCMatrix &Rxo_aa, const RefSCMatrix &Rxo_ab) | |
const RefSCMatrix | T2_aa () const |
const RefSCMatrix | T2_ab () const |
const RefSCMatrix | Rvv_aa () const |
const RefSCMatrix | Rvv_ab () const |
const RefSCMatrix | Roo_aa () const |
const RefSCMatrix | Roo_ab () const |
const RefSCMatrix | Rvo_aa () const |
const RefSCMatrix | Rvo_ab () const |
const RefSCMatrix | Rxo_aa () const |
const RefSCMatrix | Rxo_ab () const |
The first-order wave function terms which result from linear R12 terms are: Fij(1) = Cklij ( r12 |kl> - 0.5 rabkl |ab> - 0.5 rmnkl |mn> - ramkl |am> - ra'mkl |a'm> ) where C are optimal first-order coefficients and r are antisymmetrized integrals over r12 operator. Indices a, b are virtual MOs; m,n are occupied MOs; i, j, k, l are active occupied MOs, a' is an RI basis index.