Matter Modeling
S R Maiti's user avatar
S R Maiti's user avatar
S R Maiti's user avatar
S R Maiti
  • Member for 3 years, 2 months
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  • UK
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About

Undergrad chemist. Interested in computational/theoretical chemistry, organic chemistry, and data science.

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All Questions Answers
Score Newest
answer
19
Geometry optimization: what happens in the algorithm?
Mar 18, 2021
question
17
Why is CPHF/CPKS necessary for calculating second derivatives?
Nov 22, 2020
question
17
How is "basis set projection" done?
Jan 15, 2021
question
17
What is static correlation, actually?
Feb 22, 2021
question
16
Choice of coordinate system for geometry optimization
May 22, 2021
question
15
How should I compare different basis sets for post-Hartree-Fock methods?
Jan 4, 2021
question
15
What is the difference between orbital localisation and NBO?
Oct 12, 2020
question
13
Analytic Hessians for meta-GGA functionals
Sep 11, 2020
question
13
Why does Gaussian ignore the opt=maxcycles keyword for optimizations?
Jun 3, 2021
question
13
How to calculate RDFs for MD trajectories without PBC, directly from coordinates? [closed]
Jul 30, 2021
Top network posts
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26
Relation between chemical kinetics and chemical equilibrium
19
Why do we get slightly more inversion product than retention product in SN1 reaction?
16
Doing two summer research internships at the same time?
16
How long does it take for a white dwarf to cool to a black dwarf?
16
Are pseudo-zeroth order reactions possible?

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