[molpro-user] Spin Orbit Coupling 1 and 2 electron integrals
Alexander Mitrushchenkov
Alexander.Mitrushchenkov at u-pem.fr
Sat May 16 19:29:13 BST 2015
Hi,
The short answer is no. Even matrop will not print spin-orbit
one-electron integrals; only standard integrals. Still, Molpro does
transform the spin-orbit integrals to active molecular orbitals (for
secondary orbitals in case of MRCI, not CASSCF, calculations, Molpro
uses approximate method without transforming 2-electron integrals). So
you could find the place and add some printing within Molpro code. You
should also be careful as the orbitals that MRCI code uses internally,
may sometimes be different from the input ones (CASSCF).
Best wishes,
Alexander
Le 11/05/2015 21:07, Murphy, Paul a écrit :
> 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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--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: Alexander.Mitrushchenkov at u-pem.fr
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