Mar
15
comment antisymmetric wavefunction
Go for it, mate!
Mar
13
comment How do the def2-SV, def2-SV(P), and def2-SVP basis sets differ?
If you want quantifyable results, you should not use SVP basis sets. They have a very broad error distribution and are generally not really usable for accurate results.
Mar
13
comment Perturbation theory in Quantum/Computational Chemistry
What exactly do you mean with "common"? While HF and DFT are the basis for many methods, I think that hardly anyone does pure HF or DFT calculations. Perturbation based models like MP2, CASPT2 are used quite often.
Mar
7
accepted Truncated CI Wavefunction
2018
Nov
8
awarded  Yearling
Aug
21
comment Detail from Integral Evaluation in Szabo (Appendix)
Don't have my Szabo at hand (heresy, I know), will look into it today/tomorrow...
May
2
awarded  Scholar
May
2
comment obabel doesn't split molecules
yeah that, and the fact that I'm an idiot (it's --separate, not --seperate). Thanks for being my rubber ducky though :D
May
2
accepted obabel doesn't split molecules
May
2
revised obabel doesn't split molecules
deleted 1 character in body
May
2
comment obabel doesn't split molecules
I'm using 2.3.2. Your input file with your command works. This helps me debug the problem at least, thank you.
May
2
asked obabel doesn't split molecules
Apr
18
answered Is there any difference between “autoignition temperature” and “ignition temperature”?
Mar
28
revised Why does the distance between molecules increase when the temperature is raised?
added 30 characters in body
Mar
28
comment Why does the distance between molecules increase when the temperature is raised?
@AnthonyX vibrations, little movements.
Mar
28
awarded  Nice Answer
Mar
27
answered Why does the distance between molecules increase when the temperature is raised?
Mar
20
comment Truncated CI Wavefunction
@pentavalentcarbon Well one problem would be that it kind of answers itself.
Mar
19
comment Truncated CI Wavefunction
@pentavalentcarbon yes you're right, my error was in thinking it's both |23>, but one is |32> and the other |23>. Writing the question actually made myself realise my error 5 minutes later :D
Mar
19
revised Truncated CI Wavefunction
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