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The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
Hello everyone! I ran a trajectory to `tmax` successfully, then increased `tmax` and added `restart` to the input to get more simulation time. When analyzing the result with `diagnostics.py` the...
Converting ORCA log to ORCA_freq.py cmd: python2 ORCA_freq.py orca.log Error: Reading data from file orca.log... Traceback (most recent call last): File "/home/sharc/soft/sharc-2.1.2/bin/ORCA_freq.py", line 137, in intdict[int(l[0])]=float(l[2]) ValueError: could not convert...
Dear Sir, I am trying to simulate transient absorption spectra for some specific delay times as you did in your literature titled "Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water."...
Dear Sebastian I have a question about the nomenclature of the states, especially in the LVC. In the LVC template, I have included ten excited states; by looking at the...
Adds an interface to the [PySCF](github.com/pyscf/pyscf) quantum chemistry program. Enables SA-CASSCF, MC-PDFT, and L-PDFT to be used as the on-the-fly electronic structure solver. Related citation: https://arxiv.org/abs/2408.05434
Dear all I tried to use Theodor with SHARC, and with this, I have one question and one error to report: Question: Is it possible to use Theodore with LVC?...
Dear SHARC developers, I recently installed SHARC and tried to run some test jobs with OPENMOLCAS interface. But all of them gave error as "Job did not finish successfully. Error...
Dear Sir, I did the SHARC-LVC simulation for my molecule. I successfully generated the LVC.template file and inspected it for SOC values. I can see the SOC real and SOC...
Hello, I'm starting using SHARC and after managing to make both SHARC and ORCA to work together the interface seemed to work correctly. Once the ORCA calculation terminated normally and...
Hi all, I'm trying to run a single trajectory excited state dynamics in a biological system using QM/MM, with CMS-PDFT method in Molcas. I know that the module is claimed...
