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  • Member for 8 years, 10 months
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38 votes
4 answers
5k views

DFT Functional Selection Criteria

28 votes
4 answers
1k views

How do quantum software packages Work?

20 votes
3 answers
6k views

How to calculate molecular dipole moment from a known wavefunction?

18 votes
1 answer
703 views

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

16 votes
3 answers
2k views

Are there any full worked examples of DFT calculations?

14 votes
3 answers
651 views

How to define custom force in quantum chemistry packages?

12 votes
2 answers
720 views

Why Acetone does not behave like its computational values?

12 votes
1 answer
3k views

How to simulate chemical reactions in GAMESS?

12 votes
2 answers
355 views

What is the meaning of "no Hessian Eigenvalue "?

12 votes
1 answer
2k views

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

9 votes
2 answers
5k views

How can you manage SCF convergence problems?

9 votes
2 answers
2k views

How to interpret orbital transition in TDDFT?

7 votes
1 answer
387 views

Reference for UV/Vis Spectroscopic Data request

7 votes
1 answer
810 views

UV/Vis spectroscopy transition reference

6 votes
2 answers
2k views

How to make a CP2K input file with Avogadro?

6 votes
2 answers
173 views

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

5 votes
0 answers
67 views

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

4 votes
2 answers
1k views

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

4 votes
1 answer
1k views

How to run crystal simulation on GAMESS?

4 votes
2 answers
1k views

How to find molecular charge of fragments using quantum calculations?

3 votes
1 answer
2k views

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

3 votes
2 answers
3k views

How to calculate molecular volume from the wavefunction?

3 votes
1 answer
1k views

How to extract wavefunction from GAMESS output?

3 votes
1 answer
1k views

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

3 votes
1 answer
822 views

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

2 votes
1 answer
3k views

What is this reference material in spectrophotometry?

2 votes
1 answer
327 views

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

2 votes
1 answer
2k views

What is a barrier-less reaction in Quantum Chemistry?

2 votes
1 answer
1k views

How to Run GAMESS and Avogadro on Command Line?

1 vote
2 answers
338 views

Cohesive Energy Density table request