Community Digest |
Top new questions this week: |
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When doing a CASSCF calculation, why do we rotate by 90 degrees rather than by a different amount?This question pertains on how to do CASSCF calculations in ORCA: Why do we specifically rotate by 90 degrees when we swap MOs to create our orbital space? Thanks
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Studying weak interactions in PySCFI am trying to reproduce an Energy Decomposition Analysis within the PySCF framework and compare the results with Orca. The problem is that while my script shows good agreement for systems such as C₂H₆...
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How to express velocity with non-orthogonal hamiltonian and overlap matrice?Suppose H and S are Hamiltonian and overlap matrices for the system with non-orthogonal basis. I am trying to use Kubo-Greenwood formula, equation (1), to compute the conductance for the 2D materials. ...
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Greatest hits from previous weeks: |
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Gaussian Inv3 ErrorDoes somebody know how to resolve the error Inv3 failed in PCMMkU. Error termination via Lnk1e in /g16/g16/l502.exe at Sat Jan 15 19:18:03 2022. The input is <...
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How can I visualize the trajectory of a VASP simulation?Which software package(s) can be used to visualize the trajectory of VASP MD simulation? VMD claims that there is a plugin to read the VASP output, while in the last version for Linux, I did not find ...
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Langevin vs Nosé–Hoover thermostatcan anyone explain the pros and cons of using the Langevin vs Nosé–Hoover thermostat? I wonder how to choose a suitable thermostat for a system, such as oxide, organic materials.
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How I can analyze and present docking results?I did a docking job and got a score of -5.69 kcal/mol and a value for MM-GBSA of -60 kcal/mol. I should analyze these results for my thesis but do not know how to comment on them. Does anyone have ...
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Is it right to neglect very small imaginary frequencies?I'm running a DFT optimization (B3LYP/def2-TZVP) and frequencies in ORCA for a molecule. And I get one or two very small (1-6 cm^-1) imaginary frequencies which corresponds to a slight bend of the ...
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Which Linux distribution is best for Matter Modeling?In some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we ...
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Supercomputers around the worldFor a matter modelling person, the most valuable resource is computing power. For many of us, computing power at hand limits the scale of problems we can solve. There are many national supercomputing ...
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