Printing gradients for the scf hessian run

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Hi,
I is there a keyword print the gradients for an scf hessian run?
It does for "MP2 hessian"
Thanks

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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They are not printed because the SCF hessian is calculated fully analytical and gradients are not needed. MP2 hessians use analytical MP2 gradients and finite numerical differentiation. If you want gradients, you can use "task scf hessian numerical". Then each hessian element is calculated from finite differentiation of gradients.

Bert



[QUOTE=Jonathan Mar 11th 6:41 pm]Hi,
I is there a keyword print the gradients for an scf hessian run?
It does for "MP2 hessian"
Thanks


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