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2 questions
4
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0
answers
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How to compute only part of molecular Hessian accurately (hybrid Hessian or partial Hessian calculation)?
Hessian is required for minimisation and transition state (TS) optimisation algorithms. While the full Hessian at a certain level of theory is calculated usually for TS optimisation, usually ...
- 7,171
12
votes
3
answers
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Quantum chemistry in external electrostatic field?
Which quantum chemistry methods can be used in an external electrostatic field? Also which software supports that? I'm interested in anything from semiempirical (eg XTB) to DFT (eg ωB97, B3LYP-D3) ...
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