[molpro-user] No convergence of CP-MCSCF

[Meghna Manae]

Dear Molpro Users,

I understand that this question has been asked before. However, I have not
been able to find an answer.

I am having problems with the convergence of CP-MCSCF while optimizing
geometries of excited states.The following error message is being seen in
the output.

NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL ACTEST=
 0.40D-03

Here are some points to note with regard to this error.
1. This error occurs despite smooth convergence of the MCSCF wave function.
2. This error is exacerbated when the number of states in the
state-averaged wave function are increased.

What are possible ways to tackle this error besides decreasing the number
of roots in the state-averaged wave function? Any suggestions in this
regard would be deeply appreciated.

Regards,
Meghna

-- 
Meghna Manae
IISER, Pune
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