Important Notice: Our web hosting provider recently started charging us for additional visits, which was unexpected. In response, we're seeking donations. Depending on the situation, we may explore different monetization options for our Community and Expert Contributors. It's crucial to provide more returns for their expertise and offer more Expert Validated Answers or AI Validated Answers. Learn more about our hosting issue here.

What initial guess is Driver using for the Hessian?

April 26, 2017driver guess hessian initial

0

Posted

What initial guess is Driver using for the Hessian?

1 Answer

0

Posted

If (restart file exists) then Attempt to use that data Endif If ((no restart file) or (could not use the file)) then If (requested use of Cartesian Hessian with INHESS=2) then Use the Hessian from a previous NWChem frequency calculation Else If ((you input a Z-matrix) or (input Cartesians with AUTOZ)) then . Modified Fisher-Almlof rules are used to form a guess that is . diagonal in the internal coordinate space. Else if (you input Cartesian coordinates) then . 0.