[molpro-user] spin density distribution with MRCI

[David Danovich]

Hello,

I am trying to get spin density distribution of MRCI wave function. Is
it possible to save the spin density matrices of MRCI wave function
for later population analysis to generate spin density distribution on
each atom?
I can do this this at the CASSCF level in MOLPRO but not at MRCI. Could
MOLPRO generate the spin population at the MRCI level? Is it possible
with MOLPRO to generate the spin population for NBO wave function? I
am able to this only for charge.

Thank you  David

Below is an input

***,HCC
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-12
symmetry,nosym;
 r = 1.21630450 ang;
 r1 = 1.06440419 ang;
geometry={C1;              !z-matrix geometry input
          C2,C1,r;
          H,C2,r1,C1,180.0}

basis=cc-pVTZ;

{hf;accu,16;
wf,13,1,1;
print,orbprint=32}

{multi;
maxiter,39;
wf,13,1,1;
natorb,2150.2
dm,2}

{pop;
density,2150.2,type=charge,spin=0.5;
individual}

{pop;
density,2150.2,type=spin,spin=0.5;
individual}

{nbo,level=1,keep_wbi=1;
density,2150.2}

{mrci,maxiti=200;
wf,13,1,1;
save,density=2503.2;
natorb,2503.2;
dm,2503.2}

{pop;
density,2503.2,type=charge,spin=0.5;

individual}

{nbo,level=2,keep_wbi=1;
density,2503.2}



-- 
____________________________________________________________________________
Dr. David Danovich,  The Lise Meitner Minerva Center for Computational
Quantum Chemistry,
Institute of Chemistry, The Hebrew University, Edmond J. Safra Campus -
Givat Ram,
91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html,
david.danovich at huji.ac.il
FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w),  Mobile:(+972)-544-768669
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