MOLPRO

40 SPIN-ORBIT-COUPLING 297
40.7.2 SO calculation for the I-atom using ECPs
***,I
memory,5,M;
gprint,orbitals,civector,basis;
gthresh,energy=1.d-8,coeff=1.d-8;
geometry={I};
basis={
!
! Iodine-ECP (Dirac-Fock) with SO-coupling
!
ecp,I,46,4,3;
1; 2, 1.00000000, 0.00000000; ! lokal term = 0
2; 2, 3.50642001, 83.09814545; 2, 1.74736492, 5.06370919; ! s-terme
4; 2, 2.99860773, 1/3* 81.88444526; 2, 3.01690894, 2/3* 83.41280402; ! p-terms with weig
2, 1.59415934, 1/3* 2.32392477; 2, 1.19802939, 2/3* 2.72079843;
4; 2, 1.03813792, 2/5* 6.40131754; 2, 1.01158599, 3/5* 6.21328827; ! d-terms with weig
2, 2.04193864, 2/5* 19.11604172; 2, 1.99631017, 3/5* 19.08465909;
4; 2, 2.64971585,-3/7* 24.79106489; 2, 2.75335574,-4/7* 24.98147319; ! f-terms with weig
2, 0.49970082,-3/7* 0.27936581; 2, 0.79638982,-4/7* 0.70184261;
4; 2, 2.99860773,-2/3* 81.88444526; 2, 3.01690894, 2/3* 83.41280402; ! ECP-SO for p-term
2, 1.59415934,-2/3* 2.32392477; 2, 1.19802939, 2/3* 2.72079843;
4; 2, 1.03813792,-2/5* 6.40131754; 2, 1.01158599, 2/5* 6.21328827; ! ECP-SO for d-term
2, 2.04193864,-2/5* 19.11604172; 2, 1.99631017, 2/5* 19.08465909;
4; 2, 2.64971585, 2/7* 24.79106489; 2, 2.75335574,-2/7* 24.98147319; ! ECP-SO for f-term
2, 0.49970082, 2/7* 0.27936581; 2, 0.79638982,-2/7* 0.70184261;
!
! Iodine-basis
!
s,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500;
c,1.5,-0.4782372,-0.5811680,0.2617769,0.4444120,-0.1596560;
s,I,0.05,0.1007509;
p,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500;
c,1.5,0.4251859,0.2995618,0.0303167,-0.2064228,0.0450858;
p,I,0.05,0.1007509,0.01; ! diffuse p-Funktion wegen evt. neg. Part.Ldg
d,I,0.2,0.4;
f,I,0.3;
}
{hf;occ,1,1,1,,1;wf,7,5,1}
{multi;occ,1,1,1,,1;
wf,7,2,1;wf,7,3,1;wf,7,5,1}
{ci;wf,7,2,1;noexc;save,5000.2}
{ci;wf,7,3,1;noexc;save,5100.2}
{ci;wf,7,5,1;noexc;save,5200.2}
{ci;wf,7,2,1;save,6000.2}
{ci;wf,7,3,1;save,6100.2}
{ci;wf,7,5,1;save,6200.2}
{multi;occ,1,2,2,,2
wf,7,2,1;wf,7,3,1;wf,7,5,1}
{ci;wf,7,2,1;noexc;save,5010.2}
{ci;wf,7,3,1;noexc;save,5110.2}
{ci;wf,7,5,1;noexc;save,5210.2}
{ci;wf,7,2,1;save,6010.2}
{ci;wf,7,3,1;save,6110.2}
{ci;wf,7,5,1;save,6210.2}
!scf for 2Pz
!casscf with minmal active space
!average 2P states
!save casscf vector for 2Px state
!save casscf vector for 2Py state
!save casscf vector for 2Pz state
!mrci for 2Px state
!mrci for 2Py state
!mrci for 2Pz state
!casscf with larger active space
!average 2P states
text,casscf, occ,1,1,1,,1
{ci;hlsmat,ecp,5000.2,5100.2,5200.2}
text,casscf, occ,1,2,2,,2
{ci;hlsmat,ecp,5010.2,5110.2,5210.2}
!do spin-orbit calculations
text,mrci, occ,1,1,1,,1
{ci;hlsmat,ecp,6000.2,6100.2,6200.2}
text,mrci, occ,1,2,2,,2
{ci;hlsmat,ecp,6010.2,6110.2,6210.2}