× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

how to define maxact

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7 years 2 months ago #237 by yanmeiyu
Replied by yanmeiyu on topic how to define maxact
Dear Kallay,

The attached is dirac input, thank you very much!

Best regards,

Yanmei

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7 years 2 months ago #240 by yanmeiyu
Replied by yanmeiyu on topic how to define maxact

File Attachment:

File Name: Cd-2.zip
File Size:1 KB
Attachments:

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7 years 2 months ago #241 by yanmeiyu
Replied by yanmeiyu on topic how to define maxact
Dear Kallay,

We just find, the maximum number of holes, i.e., the active occupied spinors in active set cannot exceed 18, otherwise the calculation will stop by error.

Our calculation start with Cd2+, which gives reference state of 18 electrons after truncation of inner core shells. The 19th electron is added mannually in the refdet set.

Attached is three outputs that run normally (18 holes) and stop by error (19 holes).

Could we see what's the problem? T

File Attachment:

File Name: Cd-3.zip
File Size:7 KB

hank you very much!
Attachments:

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