User Aug

38 votes

4 answers

5k views

DFT Functional Selection Criteria

asked Mar 14, 2015 at 3:05

28 votes

4 answers

1k views

How do quantum software packages Work?

asked Sep 23, 2014 at 0:49

20 votes

3 answers

6k views

How to calculate molecular dipole moment from a known wavefunction?

asked May 9, 2015 at 0:07

18 votes

1 answer

703 views

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

asked Apr 22, 2015 at 1:58

16 votes

3 answers

2k views

Are there any full worked examples of DFT calculations?

asked Jul 25, 2014 at 23:52

14 votes

3 answers

651 views

How to define custom force in quantum chemistry packages?

asked Apr 18, 2015 at 15:02

12 votes

2 answers

720 views

Why Acetone does not behave like its computational values?

asked May 11, 2015 at 23:40

12 votes

1 answer

3k views

How to simulate chemical reactions in GAMESS?

asked Nov 25, 2014 at 21:10

12 votes

2 answers

355 views

What is the meaning of "no Hessian Eigenvalue "?

asked Feb 17, 2015 at 23:19

12 votes

1 answer

2k views

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

asked Mar 20, 2015 at 21:25

9 votes

2 answers

5k views

How can you manage SCF convergence problems?

asked Mar 6, 2015 at 22:24

9 votes

2 answers

2k views

How to interpret orbital transition in TDDFT?

asked May 13, 2015 at 6:01

7 votes

1 answer

387 views

Reference for UV/Vis Spectroscopic Data request

asked Apr 27, 2015 at 17:04

7 votes

1 answer

810 views

UV/Vis spectroscopy transition reference

asked Apr 28, 2015 at 0:39

6 votes

2 answers

2k views

How to make a CP2K input file with Avogadro?

asked Apr 23, 2015 at 1:16

6 votes

2 answers

173 views

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

asked Feb 5, 2015 at 5:02

5 votes

0 answers

67 views

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

asked May 11, 2015 at 18:53

4 votes

2 answers

1k views

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

asked Nov 6, 2014 at 18:16

4 votes

1 answer

1k views

How to run crystal simulation on GAMESS?

asked Mar 11, 2015 at 3:21

4 votes

2 answers

1k views

How to find molecular charge of fragments using quantum calculations?

asked Mar 15, 2015 at 4:56

3 votes

1 answer

2k views

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

asked Mar 23, 2015 at 23:42

3 votes

2 answers

3k views

How to calculate molecular volume from the wavefunction?

asked Apr 9, 2015 at 13:57

3 votes

1 answer

1k views

How to extract wavefunction from GAMESS output?

asked Apr 16, 2015 at 21:34

3 votes

1 answer

1k views

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

asked Nov 20, 2014 at 0:17

3 votes

1 answer

822 views

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

asked May 8, 2015 at 12:34

2 votes

1 answer

3k views

What is this reference material in spectrophotometry?

asked Apr 18, 2015 at 5:05

2 votes

1 answer

327 views

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

asked Jul 21, 2014 at 2:00

2 votes

1 answer

2k views

What is a barrier-less reaction in Quantum Chemistry?

asked Feb 8, 2015 at 18:06

2 votes

1 answer

1k views

How to Run GAMESS and Avogadro on Command Line?

asked Feb 22, 2015 at 18:17

1 vote

2 answers

338 views

Cohesive Energy Density table request

asked Apr 17, 2015 at 6:01

Stack Exchange Network

31 Questions

DFT Functional Selection Criteria

How do quantum software packages Work?

How to calculate molecular dipole moment from a known wavefunction?

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

Are there any full worked examples of DFT calculations?

How to define custom force in quantum chemistry packages?

Why Acetone does not behave like its computational values?

How to simulate chemical reactions in GAMESS?

What is the meaning of "no Hessian Eigenvalue "?

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

How can you manage SCF convergence problems?

How to interpret orbital transition in TDDFT?

Reference for UV/Vis Spectroscopic Data request

UV/Vis spectroscopy transition reference

How to make a CP2K input file with Avogadro?

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

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

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

How to run crystal simulation on GAMESS?

How to find molecular charge of fragments using quantum calculations?

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

How to calculate molecular volume from the wavefunction?

How to extract wavefunction from GAMESS output?

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

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

What is this reference material in spectrophotometry?

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

What is a barrier-less reaction in Quantum Chemistry?

How to Run GAMESS and Avogadro on Command Line?

Cohesive Energy Density table request