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Matter Modeling
Aritra Mukhopadhyaya's user avatar
Aritra Mukhopadhyaya's user avatar
Aritra Mukhopadhyaya's user avatar
Aritra Mukhopadhyaya
  • Member for 4 years, 3 months
  • Last seen this week
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question
14
What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?
May 28, 2020
question
9
Incorporation of empty d-electrons of a p-block element in calculations in VASP?
Aug 27, 2020
answer
7
How to extract lattice constants a and c from relaxed hexagonal structure using VASP?
Jul 31, 2020
question
6
Mathematical model/open source code to obtain displaced geometries along a normal mode from vibrational frequency calculation
Nov 21, 2023
question
2
How to choose the number of roots in a CASSCF calculation?
Jan 20, 2023