[CPMD-list] How to modify results more reasonable?

[Christian Tuma]

Dear Rongjian,

I took one more look at your sample input file: You calculated your system
under true periodic boundary conditions using "SYMMETRY 1" ! This can be a
problem when you have a charged system. Here you better use "SYMMETRY 0",
this way interactions between (charged) periodic images should not occur.
The keyword "ISOLATED MOLECULE" affects the number of internal degrees
of freedom considered in a numerical vibrational analysis if I remember
correctly.
So if you use "SYMMETRY 0" you will hopefully get the same answer as from
GaussianXX (using BLYP as well).

Good luck,
Christian.

-- 
Christian Tuma             Humboldt-Universitaet Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer