iOpenShell » Q-Chem specific questions » A quick question about GDIIS optimization algorithm

A quick question about GDIIS optimization algorithm

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Member
Registered: Apr 2018
Posts: 2
Hello,
I want to use GDIIS optimization algorithm, not defalut EF.

When I used the keyword "GEOM_OPT_MAX_DIIS -1", I met the error message as below:

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Q-Chem fatal error occurred in module gdiis.F, line 38:
Nonexistent SCF type

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Please tell me how to use GDIIS optimization algorithm.

Thanks in advance.
Member
Registered: Apr 2018
Posts: 2
google

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iOpenShell » Q-Chem specific questions » A quick question about GDIIS optimization algorithm