An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries

Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimisations. While many efficient strategies exist to provide a good guess for the self-consistent fiel...

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Hauptverfasser:	Polack, É., Mikhalev, A., Dusson, G., Stamm, B., Lipparini, F.
Format:	Dataset
Sprache:	eng
Schlagworte:	Biological Sciences not elsewhere classified Biophysics Biotechnology Chemical Sciences not elsewhere classified Computational Biology Ecology FOS: Biological sciences Genetics Information Systems not elsewhere classified Mathematical Sciences not elsewhere classified Neuroscience Physical Sciences not elsewhere classified Physiology Plant Biology
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