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3 votes

Failure to converge geometry of ringed structure

The bond breaking is expected, because the C-H bond is much weaker than an average C-H bond due to extensive hyperconjugative effects. The C-H bond thus elongates to such a degree that GaussView does ...
  • 7,463
2 votes

How to calculate circular dichroism in VASP?

Its a bit tough to prove a negative, but currently I believe this isn't possible with VASP or any other QM package. Searching the VASP Wiki returns no hits for "circular dichroism" or "...
  • 14.3k
9 votes

Basis Set to analyze a molecule that involves silver

This is a question which is constantly popping up on the forum. The Pople basis sets are outdated. Modern basis set families, like the Karlsruhe def2 series, span (almost) the whole periodic table, ...
  • 15.1k
6 votes

Hartree Fock Algorithm too high values for Molecules

Since you've done such an excellent job so far I thought I'd just give you some hints in the chat, but after banging your head on it for a week I think you deserve a proper answer. And with the new ...
9 votes

Basis Set to analyze a molecule that involves silver

Firstly, 6-311+G** for C,H,F is usually good enough for DFT calculations (assuming you are using DFT). If F elements are the only possible elements which can be or become anion F- in your studied ...
  • 381

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