[Columbus] MCSCF in COLUMBUS

[Spiridoula Matsika]

Dear Columbus friends,

I am trying to run a benchmark calculation. The system is HeH+ and I am setting up an MCSCF to act as FCI. So the active space contains all the orbitals in the basis set. But the calculation always fails. I have tried different versions of Columbus, different basis sets, etc. but nothing seems to work. The error I get is:

 *** error *** orthot: na,nb=         0         1
 bummer (fatal):orthot: argument error                      0


Is there any reason that the MCSCF in COLUMBUS will not work if there are no virtual orbitals and all orbitals are included in the CAS?

Thank you,
Spiridoula Matsika



Spiridoula Matsika
Professor of Chemistry
Department of  Chemistry
Temple University
1901 N.13th Street
242 Beury Hall
Philadelphia, PA 19122

Phone: 215 204 7703
Fax: 215 204 1532
smatsika at temple.edu





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