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quantum-chemistry

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6 Questions

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Interpretation of TD-DFT results

quantum-chemistry spectroscopy density-functional-theory td-dft

Aug 17 '19 at 8:14 subhanjan majumder 1

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3

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458

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Concise description of primary organic reaction types mechanisms

organic-chemistry reference-request

Oct 7 '16 at 21:43 ParaH2 3,967

11

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2

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2k

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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

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3

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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

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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

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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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