[molpro-user] the error of caspt2 in molpro
qyf_jh at 126.com
Mon Dec 15 02:02:34 GMT 2008
I am a new molpro user, and I am a bit of confused with CASPT2 and MRCI calculate in molpro.
This is my input file:
but it always have a error, with the output file, the error messages are:
Negative denominators were detected.
Inspect the output and use a level shift to remove them.
In alternative, if negative denominators only
appeared in spaces S0 and/or I0, the hybrid
functional CIPT2 (MRCI+CASPT2) can be used.
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 17
insufficient memory available - require 1658917260 have
the request was for real words. This error I know maybe is my memory is not enough, so I increase to 10GB, but the error still exist.
Please give a hand!
Thank YOU for your attention!
YunFeng, from XiaMen.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user