[molpro-user] Error in calculating Mn+ energy

[Hans-Joachim Werner]

In this high-spin case the program is unable to determine the configuration automatically. Using

SET,SPIN=6
SET,CHARGE=1
{rhf;
occ,6,2,2,1,2,1,1;
closed,3,2,2,0,2,0,0;}

you probably get what you want (one electron in each valence orbital).

---
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
70569 Stuttgart, Germany
e-mail: werner at theochem.uni-stuttgart.de




> Am 15.05.2018 um 17:26 schrieb Hao, Hongxia <hongxia_hao at brown.edu>:
> 
> Dear Molpro users,
> 
> I want to calculate the ground state energy of Mn+ (4s13d5) with molpro, but it fails. Here are my input and error message.
> 
> gprint,basis
> gprint,orbital
> 
> basis, aug-cc-pwCVTZ-DK
> geometry={
> Mn
> }
> SET,SPIN=6
> SET,CHARGE=1
> {rhf
> ORBPRINT,12}
> 
> But it returned me the error:
> Molecular orbital dump at record        2100.2
>  ? Error
>  ?  Cannot assign configuration. Please used closed directive
>  ? The problem occurs in find_config
> 
> Does anyone know what the problem is?
> 
> Thanks!
> 
> Sincerely
> Laura
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