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6 Questions

Votes Activity Newest Views
4
16
votes
1
answer
5k
views

Interpretation of TD-DFT results

quantum-chemistry spectroscopy density-functional-theory td-dft
Aug 17 '19 at 8:14 subhanjan majumder 1
5
13
votes
3
answers
458
views

Concise description of primary organic reaction types mechanisms

organic-chemistry reference-request
Oct 7 '16 at 21:43 ParaH2 3,967
 
11
votes
2
answers
2k
views

What is the point of introducing virtual orbitals in Hartree-Fock calculations?

quantum-chemistry molecular-orbital-theory
Jan 10 '19 at 18:49 amilton moreira 427
2
8
votes
3
answers
262
views

Is it wise to use ECPs on light atoms for electronic structure calculations?

quantum-chemistry computational-chemistry reference-request
Apr 9 '17 at 5:00 hBy2Py 16.2k
 
7
votes
1
answer
697
views

What is the exact meaning of GAMESS (US) SCF density convergence criteria?

computational-chemistry software
May 20 '15 at 13:31 Jan Jensen 4,651
3
6
votes
1
answer
318
views

A thorough benchmark of DFT functionals without dispersion corrections

reference-request density-functional-theory
Aug 14 '15 at 21:30 Geoff Hutchison 25.1k
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