How to Solve SCF Convergence Problems in Gaussian Computational Chemistry Program
SCF DESCRIPTION This keyword controls the functioning of the SCF procedure. Options are used to specify the desired behavior, alternate algorithms, and so on. See Efficiency Considerations for more information on maximizing performance in the SCF for difficult problems. The default SCF procedure uses a combination of EDIIS [Kudin02] and CDIIS, with no damping or Fermi broadening. In Gaussian …
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