help me suggestion about this error

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Jul 3, 2024, 4:32:36 AM7/3/24

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Dear all Molpro user,

I'm new user of Molpro program.

After I run I found this error,

? Error

? p space gradient not zero

? The problem occurs in mu_cas_ci

GLOBAL ERROR fehler on processor 0

Do you know? how can I solve this error?

Thank you so much in advanced.

Best regards,

Manussada

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Dec 2, 2024, 4:04:28 PM12/2/24

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Hi Manussada,

Sometimes it works to use "multi,wmk_old" instead of plain "multi" in the command.

Good luck,

Karl

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Jun 20, 2025, 6:30:01 PMJun 20

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Hi again,

Another option seems to be to increase the size of the CI, parameter MAXP_CI. For example,

{multi,maxp_ci=800

wf,...

}

Good luck,

Karl

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