[molpro-user] If the MS-CASPT2 energy is reasonable with the situation that a problem occurs in cipro?
der Anbeter des Geistes
945129408 at qq.com
Mon Feb 5 06:45:24 CET 2018
Dear Molpro's user
I ran a MS-CASPT2 calculation with the shift of 0.2. After all the MS-CASPT2 energies are printed out, the program error terminated at the calculation of the !RSPT overlap and !RSPT trans.
The last of the output file is "
!RSPT overlap <15.3||14.3> -0.000071366708
!RSPT trans <15.3|DMZ|14.3> 0.014835448938 au = 0.037705480311 Debye
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in cipro
What meaning is the suggestion?
And I wonder if the calculated MS-CASPT2 is reasonable in this calcuation?
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