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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Optimizaton this #153

Closed AlexPrihodko closed 5 years ago

AlexPrihodko commented 5 years ago

Hello,

I'm trying to do caspt2 optimization with external charge. But there is the problem of changing the coordinates of the charge relative to the molecule. If I write keyword "internal" : true, the error appears: "haven't thought about internal coordinate with dummy atoms (or gradient in general)" How I can enter the correct options to fix the charge relative to the center of mass and the plane of the molecule?

Thanks,

jwpk1201 commented 5 years ago

Hi Alex,

Currently, the optimization routine with "internal" : "true" does not support the presence of dummy atoms. You can optimize the structure without the internal coordinate (i.e. use Cartesian coordinates in optimization) when there is an external charge. When there are two or more external charges, the electrostatic interactions between the external charges can be turned on or off by the keyword "skip_self_interaction" (see https://nubakery.org/molecule/molecule.html?highlight=skip_self_interaction).

Sincerely, Jae Woo

shiozaki commented 5 years ago

Hi Jae Woo, if this behavior is documented in the manual, please close the issue. Otherwise, please make a pull request to the manual repo with the changes. Thanks! Toru

jwpk1201 commented 5 years ago

Hi Toru,

I just updated the manual!

Jae Woo

From: Toru Shiozaki notifications@github.com Sent: Tuesday, February 19, 2019 2:05 AM To: nubakery/bagel bagel@noreply.github.com Cc: Jae Woo Park triplepjw@gmail.com; Comment comment@noreply.github.com Subject: Re: [nubakery/bagel] Optimizaton this (#153)

Hi Jae Woo, if this behavior is documented in the manual, please close the issue. Otherwise, please make a pull request to the manual repo with the changes. Thanks! Toru

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