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Hi,
I think there may be an issue with the k-edge project. In the MOM routine because you are not using mo_occ.copy() and mo_coeff.copy() you are inadvertently modifying the ground state parameter…
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I suggest adding the topics `molecular-modeling`, `computational-chemistry`.
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I am writing project which need to transform arbitrary molecular into second-quantization Hamiltonian,but I found there is a few codes in pyscf that meets my need.
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### What institution are you from?
NASA LaRC
### Description of the problem
I think the following on line 570 in fullchem_RateLawFuncs.F90 is not needed, it doesn't appear to be used or part of the…
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## Idea
Explore the possibility to make cantera easier to understand, maintain and extend by means of rewriting part of it using equation based modeling method and software infrastructures such a…
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The minimum working example at the bottom shows clearly that if you `write` and then `init_from_file`, you will lose bond order information. This is because PDB files do not contain bond order informa…
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(base) [dalg@localhost Vina-GPU-main]$ ./Vina-GPU --config ./input_file_example/2bm2_config.txt
#################################################################
\# If you used Vina-GPU in your work…
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# Title
Extending Adaptive Methods for Finding an Optimal Circuit Ansatze in VQE Optimization
# Team Name:
Hackeinberg.
# Project Description:
Most widely considered hardware-efficient …
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CTSM would like to be able to receive surface ozone concentrations from the atmosphere. There were some discussions involving @danicalombardozzi @mvertens and @fvitt in late 2016, and a plan was devel…
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```/tmp/mopac/src/PARAM/getpar.F90:246:0:
246 | text = koment(1:i)
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Warning: '?'�'?'__builtin_memcpy'?'�'?' reading 240 bytes from a region of size 120
[-Wstringop-overflow=]…