Aritra Mukhopadhyaya

Member for 3 years, 6 months
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vasp

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Questions

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14

What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?

May 28, 2020

9

Incorporation of empty d-electrons of a p-block element in calculations in VASP?

Aug 27, 2020

4

Mathematical model/open source code to obtain displaced geometries along a normal mode from vibrational frequency calculation

Nov 21

2

How to choose the number of roots in a CASSCF calculation?

Jan 20

Answers

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7

How to extract lattice constants a and c from relaxed hexagonal structure using VASP?

Jul 31, 2020

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vasp

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density-functional-theory

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optimization

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orca

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quantum-chemistry

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+40

Mathematical model/open source code to obtain displaced geometries along a normal mode from vibrational frequency calculation

+20

How to choose the number of roots in a CASSCF calculation?

+10

What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?

+10

How to extract lattice constants a and c from relaxed hexagonal structure using VASP?

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