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Chemistry
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jjgoings
  • Member for 11 years
  • Last seen more than 1 year ago
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Top posts
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answer
15
How to visualise the total electron density from a Gaussian 16 calculation?
Apr 5, 2018
answer
14
Is it true that all of the physical laws and mathematics needed to describe chemistry are known?
May 8, 2016
question
13
Why are excited Slater determinants used to describe electron correlation?
Feb 25, 2014
answer
13
What is a virtual state?
Nov 20, 2016
answer
12
Why is CCSD(T)/aug-cc-pVTZ not a suitable method for the geometry optimisation of omeprazole?
Jan 19, 2014
answer
11
Why is no dynamical correlation recovered in the CASSCF method?
May 8, 2016
answer
10
Coefficients and Parameters for contracted Gaussian basis sets
Aug 21, 2014
answer
10
How do quantum software packages Work?
Sep 29, 2014
question
9
How to visualize or think about spin waves (magnons)?
Apr 15, 2015
answer
8
Configuration Interaction matrix composition from electronic configurations
Jan 19, 2014
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8
What functions other than Gaussians are used for orbital basis sets?
6
Efficiently reshape numpy array
5
How to exploit permutational symmetry in this loop?