| 6:53:35 AM PDT - Mon, Jul 30th 2018 |
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Hi
Does the calculation of the Hessian uses exactly the same integration grid as specified in the DFT directive of a preliminary geometry optimization task?
For instance, consider the following input:
DFT
...
grid xfine
END
TASK dft optimize
TASK dft frequencies
Will NWChem use the xfine grid for the calculation of the Hessian?
I'm asking because there is indeed other software that silently runs CPHF routines using a grid that is not as fine as in calculation of energy and gradient. And sometimes this approximation results in loss of accuracy (see this paper ).
Thanks!
Marco
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