sc::F12Amplitudes Class Reference

F12Amplitudes gives the amplitudes of some linear-F12-ansatz-related terms in wave function. More...

#include <chemistry/qc/mbptr12/r12_amps.h>

Inheritance diagram for sc::F12Amplitudes:

[legend]

List of all members.

Public Member Functions
	F12Amplitudes (const Ref< R12IntEval > &r12eval)
const RefSCMatrix &	T2 (SpinCase2 S)
const RefSCMatrix &	Fvv (SpinCase2 S)
const RefSCMatrix &	Foo (SpinCase2 S)
const RefSCMatrix &	Fov (SpinCase2 S)
const RefSCMatrix &	Fox (SpinCase2 S)
const RefSCMatrix &	Fvo (SpinCase2 S)
const RefSCMatrix &	Fxo (SpinCase2 S)

---

Detailed Description

F12Amplitudes gives the amplitudes of some linear-F12-ansatz-related terms in wave function.

The first-order wave function terms which result from linear F12 terms are: F_ij⁽¹⁾ = C_kl^ij ( f₁₂ |kl> - 0.5 f_ab^kl |ab> - 0.5 f_mn^kl |mn> - f_am^kl |am> - r_a'm^kl |a'm> ) where f12 is the correlation factor, C are optimal first-order coefficients, and f are antisymmetrized integrals over f12 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.

---

The documentation for this class was generated from the following file:

• src/lib/chemistry/qc/mbptr12/r12_amps.h