[molpro-user] visualization of natural orbitals

[Roberto Olivares-Amaya]

Hello,
I am trying to visualize cube files for a set of natural orbitals as
specified in the input below,

angstrom
symmetry, nosym
geomtyp=xyz
geometry={
...
}
basis=VDZ
{rhf,
wf, 38, 1, 0}
{mp2;
natorb, print=25,record=2102.2}
{cube,test_nat,,80,80,80; orbital,13.1,record=2102.2;}

however, I am running into the following error:

 ?ERROR IN GET_DUMP: EIG  SET= 1 NOT FOUND IN RECORD    2102.2

 THE RECORD CONTAINS THE FOLLOWING MP2 DATA:
 DENSITY/CHARGE              SET= 1  STATE= 1.1  MS2=0  NELEC= 38
 ORBITALS/NATURAL            SET= 1  STATE= 1.1  MS2=0  NELEC= 38
 OCC/NATURAL                 SET= 1  STATE= 1.1  MS2=0  NELEC= 38

 ERROR EXIT
 CURRENT STACK:      MAIN

I've tried to look at solutions in previous posts, but to no avail.

Thanks for the help,
Roberto

--
Roberto Olivares-Amaya, Ph.D.
Postdoctoral Researcher | Chan Group
Dept. of Chemistry | Princeton University
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