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: Fij (1) = Ckl ij ( r12 |kl> - 0.5 rab kl |ab> - 0.5 rmn kl
|mn> - ram kl |am> - ra’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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