sharc
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sharc-md
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
Dear Sir, I am trying to run the $SHARC/ADF_input.py commond but I got error like this "Traceback (most recent call last): File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line 615, in main() File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line...
Dear all I have realized that all the jobs I intended to run with the normal SHARC module have run (by accident). So, to be clear, I have set a...
Hi everyone! I recently tried to run a QM/MM calculation with 1359 atoms and 4 singlet states, that crashed with a surprising segfault. After a (longer) investigation, the culprit seemed...
Hi everyone, If I want to conduct the dynamics under QM/MM, I need MOLCAS.qmmm.key and MOLCAS.qmmm.table and Tinker path in MOLCAS.resources file. What else should I use? If it's under...
Hi, I want to know how to interface analytical surface with SHARC and run the classical trajectory. I have generated my own surface using the SURFGEN code. Now I am...
Dear Sir, I'm currently working in organic molecules exhibiting excited state dynamics within the 3ns-10ns range. I've noticed SHARC simulations typically cap at 1000 fs. Could we potentially modify the...
While running the trajectories using sharc for Oxazole and Isoxazole, I am getting the error that QM call was not successful. I am doing calculations at SA(4)-CASSCF (8,8) level of...
Dear Sir, I hope this message finds you well. I am currently facing convergence challenges with my Molcas optimization and frequency calculations using CASPT2/cc-pVDZ levels of theory on our cluster...
Hi , I was trying to the results which is mentioned in the Tutorial . I did a single point calculation, which gives the Happy Landing status. I am getting...
Hi everyone! When running my trajectories, and trying to get the diagnostics, `diagnostics.py` produces the error `An error occured while trying to extract the status. Files may be corrupted.` for...