[molpro-user] Error in UMP2/OPTG

Pawel Wielgus wielgus at mml.ch.pwr.wroc.pl
Tue Dec 19 15:56:19 GMT 2006


Dear Molpro Users,

what is the meaning of the following error?

ERROR IN POSINP: CODE ^@^@^@^@^@^@^@^@000
NOT FOUND

I get it all the time when using OPTG after UMP2, like here:

hf
wf,40,1,0
occ,8,4,6,2
orbital,2100.2
maxit,100

uhf
wf,43,1,3
occ,  11,4,6,2  !SUM=23
closed,8,4,6,2  !SUM=20
start,2100.2
orbital,2201.2
maxit,100
d(1)="UHF-4A1-A1-A1-A1"
e(1)=energy

ump2
orbital,2201.2
optg
print,history

Both hf and uhf pass correctly, and the error occurs after the first opt
step for ump2.

Any ideas will be kindly appreciated!

Regards

Pawel Wielgus





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