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Tyberius

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quantum-chemistry

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14 Questions

Votes Activity Newest Views
4
24
votes
3
answers
2k
views

Are stronger bonds always shorter?

bond isotope
Sep 4 at 0:05 Community♦ 1
11
16
votes
1
answer
1k
views

Are the canonical orbitals of Hartree-Fock also the natural orbitals?

quantum-chemistry orbitals theoretical-chemistry
Jan 18 at 3:53 Tyberius 10.1k
1
13
votes
1
answer
378
views

Is it possible to make an anticatalyst?

kinetics catalysis enzymes
Aug 27 '17 at 20:48 Tyberius 10.1k
1
10
votes
1
answer
321
views

Why are complex basis functions not used in electronic structure calculations?

physical-chemistry quantum-chemistry computational-chemistry orbitals
Mar 19 '17 at 7:23 TheFox 344
8
10
votes
1
answer
2k
views

Calculating pKa's using Gaussian

acid-base thermodynamics quantum-chemistry computational-chemistry
Mar 15 '17 at 10:18 Community♦ 1
 
8
votes
1
answer
345
views

Pople Basis Set Abnormality: 3rd row 6-311G

computational-chemistry history-of-chemistry basis-set
Dec 22 at 3:01 Tyberius 10.1k
2
8
votes
1
answer
490
views

How does one compute the number of unique 2-electron integrals for a given basis set?

quantum-chemistry computational-chemistry basis-set
Nov 1 '17 at 17:04 Tyberius 10.1k
1
8
votes
2
answers
369
views

Minimal basis CI of H2 dissociation

quantum-chemistry computational-chemistry molecular-orbital-theory theoretical-chemistry
Aug 1 '17 at 10:40 Martin - マーチン♦ 39.9k
 
7
votes
1
answer
276
views

Determining overtones bands of degenerate modes

spectroscopy symmetry group-theory
Apr 11 '18 at 4:17 Tyberius 10.1k
2
4
votes
1
answer
293
views

Run a command at every step of a relaxed scan

computational-chemistry software
Jan 12 '18 at 11:09 Martin - マーチン♦ 39.9k
1
3
votes
0
answers
177
views

Total SCF Energy with Pseudopotentials

computational-chemistry basis-set electrostatic-energy
Dec 22 at 2:57 Tyberius 10.1k
1
2
votes
0
answers
153
views

DFT Exchange-Correlation Two Electron Integrals

computational-chemistry software density-functional-theory
Apr 26 '19 at 16:25 Tyberius 10.1k
 
2
votes
2
answers
6k
views

Understanding Equivalent Wyckoff positions

crystal-structure terminology solid-state-chemistry group-theory
Aug 7 '18 at 16:03 Tyberius 10.1k
 
1
vote
2
answers
229
views

Who developed the concept of ICE tables?

equilibrium
Apr 2 '19 at 18:39 Karsten Theis 22.6k
Chemistry
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