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Dear Sir,
I have one doubt regarding whether it is possible to find out the rate constant of non-radiative and radiative processes separately from S1 to S0. In my case, I also have intersystem crossi…
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Dear all,
I had submitted a few CASSCF(4o,4e) jobs for geometry optimization and nonadiabatic coupling for a system with 560 electrons. But all of them crashed. From the output file, "Storage requi…
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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…
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When I do not set boundary compositions for a specific model, the model runs fine, but after a while erroneous compositions flow in. When I set the boundary compositions to intitial compositions the f…
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Hi !
Is nonadiabatic couplings available ? If not it would be great to have them.
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When applying boundary traction to the top free surface of a 2D viscoelastic chunk or spherical shell, numerical instabilities occur. Performing the exact same case on a 2D box works very well.
Li…
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Is nonadiabatic couplings available?
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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 pyth…
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Hi all,
I have a 2D spherical shell model with compositing material model which converges well for diffusion creep only. I then switched on dislocation creep and the model is not converging (the no…
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Hi developers,
For a while now I've been seeing temperatures going below surface T in my models, and so has Eric van der Wiel. For example I attach a prm (which is a modification to the steinberger…