| 6:29:44 PM PDT - Wed, Jul 18th 2012 |
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Well, its especially humiliating when you find the answer to your question on the mailing archive, and find you were the one who posed the question! I have no memory of this at all from five years ago. Anyway, this does appear to be working, although symmetry is not used (the code is simply doing all the active atoms)
Sorry for the trouble!
Jim R.
>>> Jim,
>>>
>>> Hessian does not use actlist input, it actually resets it
>>> during calculations for internal code purposes.
>>>
>>> Instead try using
>>>
>>> set gen_hess:actlist ....
>>>
>>> Marat
>>>
>>> -----Original Message-----
>>> From: owner-nwchem-users@emsl.pnl.gov
>>> [1] On Behalf Of James Rustad
>>> Sent: Thursday, October 04, 2007 10:04 AM
>>> To: nwchem-users@emsl.pnl.gov
>>> Subject: [NWCHEM] actlist and hessian
>>>
>>> Dear Users,
>>>
>>> I notice the "actlist", which specifies which atoms are mobile in a
>>> geometry optimization, does not get considered when calculating a
>>> hessian (calculated by finite difference). The hessian goes through
>>> and
>>> steps all the atoms instead of just the active ones.
>>>
>>> I have an older version (4. something)
>>>
>>> Does anybody know if the actlist concept has been implemented in
>>> hessian
>>> calculations in version 5?
>>>
>>> Thanks
>>> Jim Rustad
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