QUICK Unable to print hessian matrix and frequencies

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

Sep 17 '22 20:09 akashpg1996

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

Sep 19 '22 16:09 Madu86

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.

Sep 19 '22 19:09 akashpg1996

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.

Sep 19 '22 20:09 akhilshajan

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.

Sep 21 '22 18:09 akashpg1996

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

Sep 22 '22 13:09 merzlab

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

Jun 08 '23 09:06 mizu-bai