Matter Modeling
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  • Member for 2 years, 9 months
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I do computational chemistry, focused on non-covalent interaction. Learning Python.

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All Questions Answers
Score Newest
answer
13
What are the freely available crystal-structure visualization softwares?
Mar 9, 2021
question
10
How to make a python code that can read a .xyz file and find distance, angle and dihedral angle between atoms?
Mar 3, 2021
question
8
Calculate FF interaction energy of small molecular dimers [closed]
Oct 18, 2021
question
7
How to rotate polarizability tensor depending upon the molecular coordinates?
Dec 24, 2021
answer
6
Convert XYZ coordinates to Z-matrix
Aug 3, 2021
question
6
Differences between DFTB3 energy and HF energy [closed]
Sep 13, 2021
answer
4
Do ORCA input files allow for multi-line comments or different comment syntaxes?
Oct 9
question
4
What's the best code for getting 1-particle and 2-particle density matrices with CCSD(T) in Python?
Aug 21
question
3
Comparison between the ordering of Molecular Orbital coefficients between Gaussian and PySCF
Aug 31
question
3
Constrained geometry optmization: Molecule interacts with its surroundings
Nov 27
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