sc::R12Amplitudes Class Reference

R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. More...

#include <r12_amps.h>

Inheritance diagram for sc::R12Amplitudes:

sc::RefCount sc::Identity List of all members.

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

Detailed Description

R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.

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.


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