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, I was trying to use SHARC for the optimization of a crossing point, by linking the ORCA optimizer and Gaussian electronic structure calculations. It turns out that the first...
Dear Sebastian Both questions concern the traj production. Is it possible to let ORCA know to use the CPCMEQ keyword? Also, can we define a basis_per_element/basis_per_atom, which is not predefined...
Dear all I have run an MD situation (dt =0.5fs, 400 steps). After ~1/3 (e.g. 66 fs), the time limit of the cluster is reached. I had to restart the...
Hi, After running some SHARC/RICC2 simulations with ADC(2) using spin-orbit coupling, I noticed that the Hamiltonian listed in QM.out/output.dat is entirely real. This is opposed to e.g. CASSCF calculations on...
Hi, I have tried Avogadro and Jmol, I cannot see the vibration vector. Thank you very much for your assistance.
Hello, I was running some OpenMolcas+Sharc calculations with CASPT2 method. The trajectory stops at timestep 34 (17fs) with the error message: QM call was not successful, aborting the run. Error...
Hi! I have encountered an issue when running initial conditions with the Bagel interface. The Bagel calculation runs smoothly. The calculation of the initial overlaps crashes. QM.out: ``` >>>>>>>>>>>>> Starting...
Hello, I have seen literature regarding the implementation of SHARC surface hopping simulations to describe ISC dynamics of nucleobases and small molecules. Can the methodology be applied to describe the...
Hello! I am having some troulbe installing pysharc. My installation process is as follows: 1. Create a conda environment with the following input "conda create -n pysharc_3.0 -c conda-forge python=3.9...
Dear Developers I am following the sharc tutorial and generated the spectrum. When I am doing the "2.7 Setting up dynamics simulations" I got the following error while executing setup_traj.py...
