MOLPRO

40 SPIN-ORBIT-COUPLING 295
40.7 Examples
40.7.1 SO calculation for the S-atom using the BP operator
***,SO calculation for the S-atom
geometry={s}
basis={spd,s,vtz}
{rhf;occ,3,2,2,,2;wf,16,4,2}
{multi
wf,16,4,2;wf,16,6,2;wf,16,7,2;wf,16,1,0;state,3;
wf,16,4,0;wf,16,6,0;wf,16,7,0}
{ci;wf,16,1,0;save,3010.1;state,3;noexc}
{ci;wf,16,4,0;save,3040.1;noexc}
{ci;wf,16,6,0;save,3060.1;noexc}
{ci;wf,16,7,0;save,3070.1;noexc}
{ci;wf,16,4,2;save,3042.1;noexc}
{ci;wf,16,6,2;save,3062.1;noexc}
{ci;wf,16,7,2;save,3072.1;noexc}
{ci;wf,16,1,0;save,4010.1;state,3}
ed=energy(1)
es=energy(3)
{ci;wf,16,4,2;save,4042.1}
ep=energy
{ci;wf,16,6,2;save,4062.1}
{ci;wf,16,7,2;save,4072.1}
text,only triplet states, casscf
lsint
text,3P states, casscf
{ci;hlsmat,ls,3042.1,3062.1,3072.1}
text,3P states, mrci
{ci;hlsmat,ls,4042.1,4062.1,4072.1}
!use uncontracted basis
!rhf for 3P state
!casscf
!1D and 1S states
!3P states
!save casscf wavefunctions using mrci
!mrci calculations for 1D, 1S states
!save energy for 1D state in variable ed
!save energy for 1S state in variable es
!mrci calculations for 3P states
!save energy for 3P state in variable ep
!mrci calculations for 3P states
!mrci calculations for 3P states
!compute so integrals
!Only triplet states, casscf
!Only triplet states, mrci
text,3P, 1D, 1S states, casscf
{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}
!All states, casscf
text,only triplet states, use mrci energies and casscf SO-matrix elements
hlsdiag=[ed,ed,es,ed,ed,ed,ep,ep,ep]
!set variable hlsdiag to mrci energies
{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}
http://www.molpro.net/info/current/examples/s_so.com