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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Greatest hits from previous weeks: |
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When should spin polarized calculations be done?Should the presence of a d block element in the unit cell mandate the need for performing spin-polarized calculations? I wanted to find out the DOS, PDOS, and the band structure. I'm new to DFT and I'...
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Which image format is best to use in a scientific paper?When submitting a scientific paper written using LaTeX, to a journal, which high-quality image format do you usually use?
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Read a data file into the atoms object in ASEThere isn't that many tutorials on Atomic Simulation Environment on the net and among those I saw, the atoms object is always built explicitly within Python. What if I have a data file containing the ...
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What makes PBE the most preferred functional over other GGA functionals?There are many GGA functionals like PW91, PBE, and BLYP. However the most popular functional is the PBE. What is the reason PBE functional so popular?
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Why does Gaussian ignore the opt=maxcycles keyword for optimizations?I have been using both Gaussian09 and Gaussian16 recently to optimize some metal complexes. The Gaussian manual (for both versions) indicates that the maximum number of steps in a geometry ...
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How to show electrostatic interactions in Pymol or other on the wanted residueI have the following Pymol visual, The green molecule is receptor and red/yellow is the ligand. In the ligand I highlighted Lysine (K) residue as yellow. What I want to do is to highlight and draw ...
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Geometry optimization: what happens in the algorithm?Geometry optimization using density functional theory (DFT) is done by moving the atoms of a molecule to get the most stable structure with the lowest possible ground state energy. My question is what ...
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