RASSCF/NEVPT2 error

[Gaurab Ganguly]

Dear Molpro users:

I am trying to run first RASSCF, and then NEVPT2 using RASSCF state-specific natural orbitals. However, the NEVPT2 part fails with the following error:

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  **STARTING THE PERTURBATIVE CALCULATION**


 Maximum of off-diagonal core    Fock matrix is:     0.1143724829D-05
 ? Error
 ? Closed-shell block of Fock matrix not diagonal. Please use state specifc orbitals
 ? The problem occurs in Readfm

 GLOBAL ERROR fehler on processor   0

***********************************************************

I am also attaching my input and output. Can anyone kindly help me get rid of the error?

thanks in advance, and regards,

Gaurab

 

[Gaurab Ganguly]

Hello:

I posted this issue almost a month ago. I did not receive any response yet. Can anyone help me to resolve the issue?

thanks!