[Columbus] MCSCF in COLUMBUS

[Felix Plasser]

Hi Spiridoula, 

Have you tried using the ciudg.x program for the Full CI? I think this would be more lightweight than mcscf.x

-Felix 



Sent from my phone.

-------- Ursprüngliche Nachricht --------
Von: Spiridoula Matsika <smatsika at temple.edu> 
Datum:01.03.2017  20:46  (GMT+01:00) 
An: Columbus at lists.osc.edu 
Cc:  
Betreff: [Columbus] MCSCF in COLUMBUS 

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 0Is 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 MatsikaProfessor of ChemistryDepartment of ChemistryTemple University1901 N.13th Street242 Beury HallPhiladelphia, PA 19122Phone: 215 204 7703Fax: 215 204 1532smatsika at temple.edu
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