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Top Questions
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36
Approximate equivalence table between Pople's basis sets and Jensen's DFT optimized polarization consistent basis sets (pcseg-n)
mattermodeling.stackexchange.com
15
How is Poier and Jensen's Bond Capacity Model Parameterized and Optimized?
mattermodeling.stackexchange.com
15
Hartree-Fock density vs Kohn-Sham density
mattermodeling.stackexchange.com
14
Basis sets optimized for CCSDT(Q) calculations
mattermodeling.stackexchange.com
8
Does Kohn-Sham DFT use Slater determinants?
mattermodeling.stackexchange.com
8
What makes the inhomogeneous electron gas more interesting than its homogeneous counterpart?
mattermodeling.stackexchange.com
8
S1-T1 energy difference in Gaussian
mattermodeling.stackexchange.com
7
Synergy of Exchange and Correlation, Why are they Combined in the Term "Exchange-Correlation" Energy
mattermodeling.stackexchange.com
7
Can excited state Fukui functions be calculated?
mattermodeling.stackexchange.com
6
Computing the rotational entropy in RRHO approximation
mattermodeling.stackexchange.com
5
Calculate Hessian for configurations that are not at the minimum of the Potential Energy Surface
mattermodeling.stackexchange.com
5
What is the bond length of O2--?
mattermodeling.stackexchange.com
5
Hessian used for calculating GDIIS error vectors
mattermodeling.stackexchange.com
5
Example of single reaction with multiple transition states
mattermodeling.stackexchange.com
5
Restrain a protein to be helical in an MD simulation
mattermodeling.stackexchange.com
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