sc_R12Amplitudes3
R12amplitudes gives the amplitudes of some linear-r12-ansatz-related terms in wave function.
Usage
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.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)
- Debian 4.0 (Etch)