How to choose orbital transformation (OT) method and geometry optimizer.

[HB H]

Dear users,

I noticed that in FORCE_EVAL/DFT/SCF/OT/ section, the "MINIMIZER" can be for examples,  CG and DIIS.  So the question is if I chose CG during geometry optimization, should I also use CG optimizer in the "MOTION/GEO_OPT" section? Is there any consistence between CG in "FORCE_EVAL/DFT/SCF/OT/" and "MOTION/GEO_OPT" section?

Thanks!

Haibei

[Marcella Iannuzzi]

Dear Haibei

The two minimizers are not related. 

For GEO_OPT you can use any available method irrespective of the chosen SCF method.

Kind regards

Marcella

[Sun Peng]

Hi, I think the "CG"s in  "FORCE_EVAL/DFT/SCF/OT/" and "MOTION/GEO_OPT" are two different concepts. We should know one GEO_OPT step contains lots of SCF steps, that means they are just methods with same name but with different functions in different calculation processes.

I hope this explanation is clear to you. Good luck.

Penson

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[HB H]

Dear Marcella and  孙鹏,

Thanks for your reply and have a nice day!

Cheers,

Haibei

Sun Peng <sp05...@gmail.com> 于2020年10月4日周日 下午3:46写道：

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