[molpro-user] LS Integral format via MATROP
Murphy, Paul
pm133 at hw.ac.uk
Thu Jun 16 13:34:27 CEST 2016
Hello,
I am running jobs which access the LS property integrals in Molpro using the following example for the Boron atom with the single unpaired electron in a p orbital. The corresponding prop_ints_lsz integral file is attached at the bottom.
My question is - can anyone advise me on the format of these LSZ integrals including the Spin Orbit Hamiltonian used in their formation?
>From the "Spin Orbit Matrix Elements for MRCI" paper by Berning et al., Mol. Phys., 2000, 98, 21, 1823-1833 I can see the Breit-Pauli Hamiltonian in equation (1).
Equation (2) contains the one electron part only. Is this equation (2) the correct Hamiltonian for these integrals I am looking at?
Do the integrals contain the Z_K term? What about the 1/c^2 term? Is that included?
My feeling is that the Z_K term is included in the integrals below but the 1/c^2 term is not. Also I suspect these integrals are only one electron terms and have no approximation to the two electron terms. Finally I am quite sure the s term is not included either.
If anyone can clarify this for me I would be very grateful.
Rgds
Paul Murphy
***,SOC calculation for the B-atom
memory,1000,m
geometry={b}
basis={spd,b,vdz}
!rhf for doublet pz state
{rhf;occ,2,,,,1;wf,5,5,1}
lsint ! determine so integrals
!Finally print the spin orbit integrals from the canonical orbitals
{matrop;
load, hforbs_lsz, orb, 2100.2, canonical !load the hf canonical orbs
load, lsz_op, oper, lsz; !load the spin orbit operator
print, lsz_op
tran, lsz_ints, lsz_op, hforbs_lsz; !transform HF orbitals with LSZ operator
print, lsz_ints
write, lsz_ints, prop_ints_lsz, new
}
BEGIN_DATA,
# MATRIX LSZ_INTS OPER SYMMETRY=4
0.00000000,
0.00000000,
0.00000000,
0.00000000,
1.70966084,
0.00000000,
0.00000000,
-0.00000000,
0.00000000,
-0.00000000,
0.00000000,
2.03282321, -2.77364997, 5.10059901, 11.01881990,
-2.77364997, 4.19157832, -7.97251117, -17.56042321,
5.10059901, -7.97251117, 18.40791387, 42.93339233,
11.01881990, -17.56042321, 42.93339233, 160.07749441,
-2.03282321, 2.77364997, -5.10059901, -11.01881990,
2.77364997, -4.19157832, 7.97251117, 17.56042321,
-5.10059901, 7.97251117, -18.40791387, -42.93339233,
-11.01881990, 17.56042321, -42.93339233, -160.07749441,
-0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.70966084,
-0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000,
-0.00000000,
0.85483042,
-0.85483042,
END_DATA,
~
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