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5

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10k

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The last element's atomic number

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Dec 22 at 2:58 Tyberius 10.1k

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What would follow in the series sigma, pi and delta bonds?

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Jan 6 at 18:05 Felix Bai 1

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What is actually the difference between valence bond theory and molecular orbital theory?

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Sep 14 '17 at 15:13 Community♦ 1

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A comprehensive list of theoretical approximations that are used in computational chemistry

computational-chemistry theoretical-chemistry

Oct 17 '17 at 18:09 Community♦ 1

25

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Canonical MOs vs. Localized MOs: Do both represent reality in the same way?

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Feb 8 '19 at 14:24 Community♦ 1

23

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Why is chemical accuracy defined as 1 kcal/mol?

thermodynamics quantum-chemistry computational-chemistry

Apr 6 at 23:56 Cody Aldaz 616

23

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11k

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Is Hydrogen Bonding a Type of Dipole Dipole Interaction?

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Jan 21 '18 at 15:02 Nataly Mirabal 1

22

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What is natural bond orbital theory used for?

hybridization bond computational-chemistry theoretical-chemistry

Jan 28 '16 at 17:11 Community♦ 1

22

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3k

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What is the mathematical basis behind the Jahn-Teller effect?

inorganic-chemistry physical-chemistry symmetry group-theory

Jul 18 '17 at 13:17 Rudi_Birnbaum 648

20

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1

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532

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What are modern approaches to describe and/or quantify aromaticity?

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Feb 1 '18 at 23:24 orthocresol♦ 56.9k

19

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2k

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Why is proton transfer so fast?

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Mar 3 '18 at 11:26 Gaurang Tandon 8,146

19

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804

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Symmetrize nearly symmetric molecule

computational-chemistry molecules symmetry

Dec 17 '15 at 18:19 Community♦ 1

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337

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f-electrons in chemistry of heavy transition metals

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Oct 12 '16 at 19:47 ringo 22.6k

18

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1

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3k

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Difference between Coupled Cluster and Full CI

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Feb 10 '17 at 17:31 TAR86 6,633

18

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What exactly is meant by 'multi-configurational' and 'multireference'?

quantum-chemistry computational-chemistry theoretical-chemistry multi-reference

Aug 21 '19 at 19:40 Melanie Shebel♦ 6,203

17

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answers

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Is there a formula to tell how many conformers of a molecule to generate?

computational-chemistry cheminformatics

Aug 26 '19 at 13:08 Orr22 323

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How to compute 2-electron integral for Hartree-Fock code?

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Jul 20 '17 at 10:02 user48842 1

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340

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Do MO's span a bond or the whole molecule?

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Jun 14 '17 at 13:31 Community♦ 1

15

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What color is solid methane?

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Apr 13 '19 at 14:26 Rodrigo de Azevedo 1,296

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What do short-range and long-range corrections mean in DFT methods?

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Dec 13 '14 at 1:28 Armut 261

13

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Why are the total energies of transition states so commonly corrected for zero-point vibrational energy?

physical-chemistry quantum-chemistry computational-chemistry transition-state-theory

Sep 29 '14 at 14:13 LordStryker 4,454

13

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519

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Is HF the only method for trying to solve the many-electron Schrödinger equation?

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May 7 at 12:12 Zythos 636

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Why is it possible to image LUMO if these orbitals are, by definition, unoccupied?

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Oct 7 '15 at 19:29 Sparkler 4,033

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Why does bond length decrease with increased basis set quality for SCF methods?

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Mar 7 '16 at 14:16 user1420303 1,907

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Free chemical database to search for physical properties?

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Dec 1 '18 at 23:35 ParaH2 3,997

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Why are excited Slater determinants used to describe electron correlation?

computational-chemistry quantum-chemistry theoretical-chemistry

Sep 27 '16 at 16:35 Wildcat 17.9k

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214

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Aug 25 '17 at 23:39 andselisk♦ 32.1k

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The last element's atomic number

Generating neat orbitals/surfaces from molden/wfn-files

DFT Functional Selection Criteria

What would follow in the series sigma, pi and delta bonds?

What is actually the difference between valence bond theory and molecular orbital theory?

A comprehensive list of theoretical approximations that are used in computational chemistry

Canonical MOs vs. Localized MOs: Do both represent reality in the same way?

Why is chemical accuracy defined as 1 kcal/mol?

Is Hydrogen Bonding a Type of Dipole Dipole Interaction?

What is natural bond orbital theory used for?

What is the mathematical basis behind the Jahn-Teller effect?

What are modern approaches to describe and/or quantify aromaticity?

Why is proton transfer so fast?

Symmetrize nearly symmetric molecule

f-electrons in chemistry of heavy transition metals

Difference between Coupled Cluster and Full CI

What exactly is meant by 'multi-configurational' and 'multireference'?

Is there a formula to tell how many conformers of a molecule to generate?

How to compute 2-electron integral for Hartree-Fock code?

Do MO's span a bond or the whole molecule?

What color is solid methane?

What do short-range and long-range corrections mean in DFT methods?

Why are the total energies of transition states so commonly corrected for zero-point vibrational energy?

Is HF the only method for trying to solve the many-electron Schrödinger equation?

Why is it possible to image LUMO if these orbitals are, by definition, unoccupied?

Why does bond length decrease with increased basis set quality for SCF methods?

Better functionals to work with transition metals

Free chemical database to search for physical properties?

Why are excited Slater determinants used to describe electron correlation?

Where to find common inorganic/organometallic molecules?