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31 Questions

Votes Activity Newest Views
25
34
votes
4
answers
4k
views

DFT Functional Selection Criteria

computational-chemistry density-functional-theory
Dec 22 at 2:58 Tyberius 10.1k
6
27
votes
4
answers
1k
views

How do Quantum Software Packages Work?

quantum-chemistry software density-functional-theory
Apr 24 '15 at 14:43 M.A.R. 9,680
7
18
votes
3
answers
4k
views

How to calculate molecular dipole moment from a known wavefunction?

quantum-chemistry computational-chemistry dipole
May 19 '17 at 15:33 Mithoron 4,164
1
18
votes
1
answer
633
views

What is the relation between surface tension and initial molecular harmonic?

thermodynamics quantum-chemistry theoretical-chemistry
May 3 '15 at 22:13 Community♦ 1
8
16
votes
3
answers
2k
views

Are there any full worked examples of DFT calculations?

computational-chemistry theoretical-chemistry quantum-chemistry density-functional-theory
Aug 17 '17 at 6:50 user2267258 103
2
14
votes
3
answers
605
views

How to define custom force in quantum chemistry packages?

computational-chemistry theoretical-chemistry density-functional-theory
Apr 5 '19 at 15:40 andselisk♦ 32.1k
1
12
votes
2
answers
315
views

What is the meaning of “no Hessian Eigenvalue ”?

quantum-chemistry computational-chemistry
Feb 26 '19 at 6:03 Community♦ 1
1
12
votes
1
answer
2k
views

How to simulate chemical reactions in GAMESS?

quantum-chemistry computational-chemistry software density-functional-theory
Apr 1 '17 at 0:20 Melanie Shebel♦ 6,213
3
12
votes
2
answers
663
views

Why Acetone does not behave like its computational values?

quantum-chemistry computational-chemistry spectroscopy spectrophotometry
May 13 '15 at 13:25 hokru 179
 
12
votes
1
answer
1k
views

GAMESS and Gaussian : what is the maximum efficient number of supported nodes?

computational-chemistry
Mar 26 '15 at 16:24 Wildcat 17.9k
3
9
votes
2
answers
2k
views

How to interpret orbital transition in TDDFT?

quantum-chemistry computational-chemistry spectroscopy td-dft
Feb 25 '16 at 10:49 I.Shamika 21
1
9
votes
2
answers
4k
views

How can you manage SCF convergence problems?

quantum-chemistry computational-chemistry
Nov 10 '15 at 11:24 José R. Valverde 9
2
7
votes
1
answer
618
views

UV/Vis spectroscopy transition reference

organic-chemistry spectroscopy reference-request spectrophotometry
May 11 '15 at 20:37 Community♦ 1
2
7
votes
1
answer
358
views

Reference for UV/Vis Spectroscopic Data request

organic-chemistry spectroscopy reference-request spectrophotometry
Apr 27 '15 at 20:10 Buttonwood 16.1k
 
6
votes
2
answers
1k
views

How to make a CP2K input file with Avogadro?

software
Nov 27 '15 at 22:52 Aoyama Iwao 1
3
6
votes
2
answers
160
views

Where to find pre-optimized files for Quantum Chemistry Softwares?

quantum-chemistry computational-chemistry crystal-structure
Oct 30 '15 at 17:45 Todd Minehardt 9,348
2
5
votes
0
answers
59
views

Reference request for the number of solvents around a solute [closed]

solubility solutions reference-request solvents
May 5 '16 at 22:42 ringo 22.6k
1
4
votes
2
answers
1k
views

Is there any free GAMESS input file maker for Mac OS?

quantum-chemistry software
Jun 18 '15 at 2:28 Community♦ 1
 
4
votes
2
answers
961
views

How to find molecular charge of fragments using quantum calculations?

computational-chemistry
Apr 16 '15 at 19:24 Community♦ 1
 
4
votes
1
answer
902
views

How to run crystal simulation on GAMESS?

computational-chemistry crystal-structure software
Mar 11 '15 at 13:41 Geoff Hutchison 25.2k
 
3
votes
1
answer
1k
views

How to extract wavefunction from GAMESS output?

computational-chemistry
Apr 9 '17 at 4:55 hBy2Py 16.3k
1
3
votes
1
answer
932
views

What is the difference between Dielectric and Capacitive Polarizable Continuum Model?

quantum-chemistry solvents density-functional-theory
Dec 20 '16 at 19:57 Community♦ 1
2
3
votes
1
answer
2k
views

Which is most reliable excitation energy: LUMO-HOMO energy or TD-DFT excitation energies?

computational-chemistry photochemistry spectrophotometry td-dft
Feb 25 '16 at 10:45 I.Shamika 21
2
3
votes
1
answer
668
views

How to interpret TD-DFT results for finding λmax and amplitude

quantum-chemistry computational-chemistry td-dft
May 15 '15 at 23:18 Community♦ 1
 
3
votes
2
answers
2k
views

How to calculate molecular volume from the wavefunction?

computational-chemistry
Apr 16 '15 at 19:26 Another.Chemist 2,450
 
2
votes
1
answer
1k
views

What is a barrier-less reaction in Quantum Chemistry?

reaction-mechanism quantum-chemistry energy reactivity
Nov 10 '18 at 0:45 ancient_polaroid 31
1
2
votes
1
answer
309
views

How to choose the level of theory for modelling reactions of polymers?

quantum-chemistry theoretical-chemistry
Mar 29 '17 at 4:20 pentavalentcarbon 7,101
 
2
votes
1
answer
2k
views

What is this reference material in spectrophotometry?

spectroscopy spectrophotometry
Apr 18 '15 at 5:43 Klaus-Dieter Warzecha 41.7k
 
2
votes
1
answer
1k
views

How to Run GAMESS and Avogadro on Command Line?

quantum-chemistry computational-chemistry
Feb 22 '15 at 20:04 Klaus-Dieter Warzecha 41.7k
 
1
vote
0
answers
79
views

Cationic Detergent with no odor [closed]

organic-chemistry acid-base everyday-chemistry aqueous-solution biochemistry
Oct 22 '17 at 13:24 Aug 2,041
1
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