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Top Questions
12
votes
Why are excited Slater determinants used to describe electron correlation?
computational-chemistry
quantum-mechanics
theoretical-chemistry
quantum-chemistry
asked Feb 25, 2014 at 19:30
chemistry.stackexchange.com
8
votes
How to visualize or think about spin waves (magnons)?
quantum-chemistry
theoretical-chemistry
magnetism
asked Apr 15, 2015 at 21:29
chemistry.stackexchange.com
6
votes
Efficiently reshape numpy array
python
arrays
performance
numpy
vectorization
asked Jun 14, 2016 at 19:01
stackoverflow.com
5
votes
How to exploit permutational symmetry in this loop?
python
permutation
symmetry
asked Mar 15, 2017 at 23:08
stackoverflow.com
5
votes
Is there an example of a closed shell molecule with a permanent ground state magnetic dipole?
quantum-chemistry
dipole
symmetry
magnetism
asked Mar 3, 2016 at 17:53
chemistry.stackexchange.com
Top Answers
15
How to visualise the total electron density from a Gaussian 16 calculation?
chemistry.stackexchange.com
14
Is it true that all of the physical laws and mathematics needed to describe chemistry are known?
chemistry.stackexchange.com
13
What is a virtual state?
chemistry.stackexchange.com
12
Why is CCSD(T)/aug-cc-pVTZ not a suitable method for the geometry optimisation of omeprazole?
chemistry.stackexchange.com
11
Why is no dynamical correlation recovered in the CASSCF method?
chemistry.stackexchange.com
10
Coefficients and Parameters for contracted Gaussian basis sets
chemistry.stackexchange.com
10
How do quantum software packages Work?
chemistry.stackexchange.com
8
Configuration Interaction matrix composition from electronic configurations
chemistry.stackexchange.com
8
What functions other than Gaussians are used for orbital basis sets?
mattermodeling.stackexchange.com
7
Unitary Transformation of the HF equations
chemistry.stackexchange.com
7
Photoionisation microscopy of hydrogen - where are the p orbitals?
chemistry.stackexchange.com
7
What is Nesbet's theorem?
chemistry.stackexchange.com
6
How are atoms encapsulated in buckminsterfullerene molecules?
chemistry.stackexchange.com
6
Boys function for Gaussian integrals in ab initio calculations
chemistry.stackexchange.com
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