[molpro-user] Spin Orbit Coupling 1 and 2 electron integrals

[Murphy, Paul]

Hi,

I am using Molpro 2012.1 to calculate the spin orbit coupling between the singlet and triplet states of CH2 in order to try out this feature in Molpro before using it on more complicated structures.
The process I am using is to perform an HF calculation on the singlet state and then perform CASSCF on the lowest 1A1 and 3B1 states using state averaging.
Following this I've performed MRCI on both states individually, saving the orbitals as I do so and then I run a spin orbit calculation.

This appears to work fine but I am interested in obtaining the one and two electron integrals from this spin orbit calculation final result.
Is there a way of getting access to these?
I have attempted to try this with MATROP but only the 1 electron integrals are printed.
Any help would be greatly appreciated.

My input file is:-

***, CH2, VTZ, C2V
memory,100,m
file,2,ch2casvtzsing_trip_only_mrci_so.wf,new
basis=cc-pvtz

print,orbitals,civector

angstrom

r1=0.900
a1=109.000000

geometry={C;
 H1,C,r1;
 H2,C,r1,H1,a1;
}

!Do HF
{hf,maxit=500;
orbprint,4
wf,sym=1,spin=0
}

!Now use this to do CASSCF on 1A1 and 3B1
{casscf
closed,1,0,0,0
occ,8,3,5,1
wf,8,1,0;state,1;
wf,8,2,2;state,1;
}

!Now do MRCI from CASSCF results
!save state information for S-O coupling calculation
!1A1 first
{mrci;
closed,1,0,0,0
occ,8,3,5,1
wf,8,1,0;state,1;
save,5101.2
}

!Now do MRCI from CASSCF results
!save state information for S-O coupling calculation
!Now 3B1
{mrci;
closed,1,0,0,0
occ,8,3,5,1
wf,8,2,2;state,1;
save,5102.2
}

!Now perform SO Coupling.
!First we are using non ECP basis sets so need to compute
!the 2-electron integrals
{lsint}
!Now do actual SO coupling calculation
{ci;hlsmat,ls,5101.2,5102.2}

{fci;dump}


Best regards

Paul Murphy

PhD Student
Theoretical Chemistry
Room WP2:35
Heriot Watt University







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