man sc_R12Amplitudes (Fonctions bibliothèques) - R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.

NAME

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

SYNOPSIS



#include <r12_amps.h>

Inherits sc::RefCount.

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: F<ij> {(1)} = C<kl> {ij} ( r<12> |kl> - 0.5 r<ab> {kl} |ab> - 0.5 r<mn> {kl} |mn> - r<am> {kl} |am> - r<a'm> {kl} |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.

Author

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