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Aug
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38 votes
4 answers
5k views

DFT Functional Selection Criteria

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28 votes
4 answers
1k views

How do Quantum Software Packages Work?

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18 votes
1 answer
677 views

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

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16 votes
3 answers
2k views

Are there any full worked examples of DFT calculations?

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14 votes
3 answers
639 views

How to define custom force in quantum chemistry packages?

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12 votes
2 answers
693 views

Why Acetone does not behave like its computational values?

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9 votes
2 answers
2k views

How to interpret orbital transition in TDDFT?

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7 votes
1 answer
690 views

UV/Vis spectroscopy transition reference

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5 votes
0 answers
66 views

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

  • 2,111
3 votes
1 answer
759 views

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

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1 vote
2 answers
326 views

Cohesive Energy Density table request

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