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how to define maxact

  • yanmeiyu
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9 years 1 week 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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9 years 1 week 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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9 years 6 days 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!
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