[molpro-user] MRCI records of SOC from different MCSCF calculations

[ZOUWL]

Hello,

I'm wondering whether it is possible to do SOC calculation with MRCI
records from more than one MCSCF calculations. In the attached input file,
the reference wavefunctions of singlet and triplet states of BF are
calculated separately which is necessary in the case of RASSCF or the
general MCSCF since the states with different spin multiplicities cannot
be averaged. In the manual, it states "the OCC and CLOSED cards must be the
same for all states used in a HLSMAT calculation". I think this is true in
my input, but an error was encountered:

 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR SPIN-ORBIT CALCULATION NOT IDENTICAL
 GLOBAL ERROR fehler on processor   0

Does this mean that all the MRCI records must be based on the same
state-averaged MCSCF calculation?

Best regards,
Wenli

***,BF
memory,800,m

basis=vdz

geometry={
B;
F, 1, r1;
}

r1=1.1 angstrom;

hf;

{multi;
frozen,2,0,0,0;closed,2,0,0,0;occ,6,2,2,0;
wf,14,1,0;      ! X1Sigma+
wf,14,2,0;      ! 1Pi
wf,14,3,0;}

{ci;noexc;wf,14,1,0;save,2001.3;}
{ci;noexc;wf,14,2,0;save,2002.3;}
{ci;noexc;wf,14,3,0;save,2003.3;}

{multi;
frozen,2,0,0,0;closed,2,0,0,0;occ,6,2,2,0;
wf,14,2,2;      ! 3Pi
wf,14,3,2;}

{ci;noexc;wf,14,2,2;save,2004.3;}
{ci;noexc;wf,14,3,2;save,2005.3;}

{ci;hlsmat,ls,2001.3,2002.3,2003.3,2004.3,2005.3;}
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