[CPMD-list] What effect do the assumed Hydrogen Bonds play?

[Juerg Hutter]

Hi

assumed hydrogen bonds are used in the initialization of
the empirical Hessian only (see manual for the reference).
Unfortunately, this part of the code is not well maintained
and the algorithm to determine the H bonds is not very
good.
The same is true for the CHANGE BONDS option.

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 18 Apr 2003, mkosmows wrote:

> Dear CPMD community:
>
> Do the assumed Hydrogen Bonds that CPMD determines have an effect on
> geometry optimization?  If so, can they be changed?
>
> I have tried the CHANGE BONDS keyword, but that does not seem to work.
>
> Thank you,
>
> Mark Kosmowski
>
> Chemistry Department
> Syracuse University
> mkosmows at syr.edu
>
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