[molpro-user] Error in calculating Mn+ energy

[Hao, Hongxia]

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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