custom engine of geomeTRIC to work with BAGEL for constrained optimization ？

[ABQTrap]

Dear all,

BAGEL is really fast for CASPT2 calculation and easy to use. But constrained optimization is not yet implemented in BAGEL. Prof Toru Shiozaki mentioned that it might be possible to utilize the custom engine of geomeTRIC, so that geomeTRIC can perform the constrained optimization as an external optimizer by using the forces exported from BAGEL (#190). Could anyone share a custom engine with this function? I had some problems in making the engine work because I'm new to Python. Many thanks.

[bessvlai]

If send me a message at ***@***.***, I can try to help. Bess Vlaisavljevich Assistant Professor Department of Chemistry University of South Dakota

…

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________________________________ From: ABQTrap ***@***.***> Sent: Friday, April 14, 2023 2:26:39 AM To: qsimulate-open/bagel ***@***.***> Cc: Subscribed ***@***.***> Subject: [qsimulate-open/bagel] custom engine of geomeTRIC to work with BAGEL for constrained optimization ？ (Issue #268) Dear all, BAGEL is really fast for CASPT2 calculation and easy to use. But constrained optimization is not yet implemented in BAGEL. Prof Toru Shiozaki mentioned that it might be possible to utilize the custom engine of geomeTRIC, so that geomeTRIC can perform the constrained optimization as an external optimizer by using the forces exported from BAGEL (#190<#190>). Could anyone share a custom engine with this function? I had some problems in making the engine work because I'm new to Python. Many thanks. — Reply to this email directly, view it on GitHub<#268>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ADH7DMELRF6KSSKBNJKTAN3XBD327ANCNFSM6AAAAAAW6BT3OI>. You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[bessvlai]

If you have access to Gaussian, you can also use Gaussian External. Bess Vlaisavljevich Assistant Professor Department of Chemistry University of South Dakota

…

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________________________________ From: Bess Vlaisavljevich ***@***.***> Sent: Friday, April 14, 2023 7:10:55 AM To: qsimulate-open/bagel ***@***.***>; qsimulate-open/bagel ***@***.***> Cc: Subscribed ***@***.***> Subject: Re: [qsimulate-open/bagel] custom engine of geomeTRIC to work with BAGEL for constrained optimization ？ (Issue #268) If send me a message at ***@***.***, I can try to help. Bess Vlaisavljevich Assistant Professor Department of Chemistry University of South Dakota

Sent from my cellphone

________________________________ From: ABQTrap ***@***.***> Sent: Friday, April 14, 2023 2:26:39 AM To: qsimulate-open/bagel ***@***.***> Cc: Subscribed ***@***.***> Subject: [qsimulate-open/bagel] custom engine of geomeTRIC to work with BAGEL for constrained optimization ？ (Issue #268) Dear all, BAGEL is really fast for CASPT2 calculation and easy to use. But constrained optimization is not yet implemented in BAGEL. Prof Toru Shiozaki mentioned that it might be possible to utilize the custom engine of geomeTRIC, so that geomeTRIC can perform the constrained optimization as an external optimizer by using the forces exported from BAGEL (#190<#190>). Could anyone share a custom engine with this function? I had some problems in making the engine work because I'm new to Python. Many thanks. — Reply to this email directly, view it on GitHub<#268>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ADH7DMELRF6KSSKBNJKTAN3XBD327ANCNFSM6AAAAAAW6BT3OI>. You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[leeping]

Apologies for the late reply, as I just saw this. There is an open pull request to add BAGEL support in geomeTRIC, which you can use for constrained optimization. The reason why I haven't merged this into the master branch yet is because I do not yet have a reliable way to compile BAGEL and run an example calculation. I'm using a BAGEL build from several years ago and I haven't been able to compile the full package more recently; if anyone could help me I would greatly appreciate it.

leeping/geomeTRIC#150

Sincerely,

Lee-Ping Wang

[bessvlai]

Hi Lee-Ping,
We can certainly help with that. I'll send you an email and CC the postdocs in my group using BAGEL. They both have also used geomeTRIC, although not extensively.
Bess