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merzlab / QUICK

QUICK: A GPU-enabled ab intio quantum chemistry software package
Mozilla Public License 2.0
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Unable to print hessian matrix and frequencies #258

Open akashpg1996 opened 2 years ago

akashpg1996 commented 2 years ago

I have added keyword FREQ in my calculation. The code stops at the line I request you to resolve the issue. @ Begin Hessian calculation

Madu86 commented 2 years ago

Hi, thanks for reaching out. This is currently WIP. We plan to enable frequency calculations in near future.

akashpg1996 commented 2 years ago

Thank you for replay. I kindly request you, if you could add saddle/TS finding algorithms along with optimization, then quick will be the ultimate software for potential energy profile calculations.

akhilshajan commented 2 years ago

Hi, This is something I am currently working on. Once we have full Hessian working, we can calculate frequencies and use it for TS/saddle points.

akashpg1996 commented 2 years ago

Thats Great... I am currently running QUICK on NVIDIA DGX- A100 8 cards machine. performance is really fantastic... excited for next releases of QUICK with new updates. Thank you.

merzlab commented 2 years ago

Awesome. Happy to hear that you are making use of the code.

mizu-bai commented 1 year ago

Hello, I have developed a toy script that enables Gaussian to invoke QUICK to do energy and gradient calculation, and the frequencies can be obtained from half-numeric method. Also, transition state optimization and IRC task are supported. Here is my repo, and I hope this repo may help you (but may be not so efficeint). https://github.com/mizu-bai/Gauick