hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jun 22 07:33:28 UTC 2015


I usually do it this way:

1) optimize the Gaussian exponents (you have to get even before
   a guess on a good number of primitive functions)
   --> see Ru.inp or Ru_conf.inp
2) generate a set of contracted functions from an energy calculation
   --> see Ru_basis.inp

To get a good value for the confinement and other starting parameters,
you have to acquire experience.
Generate some basis sets and test them extensively, go back and generate
better ones.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Rizwan Nabi 
Sent by: cp... at googlegroups.com
Date: 06/18/2015 07:41PM

Hi jgh
Thank you for your for your kind reply. 
I ran the calculation of Ru.inp and I got Ru.out also, but how can I get basis set from output file, I mean whether I have to use output file as basis set for running my calculations?
Or is there any other way to get it from output file generated so far? 
Would you please tell me how can I get following for other atoms?
 &PP_BASIS      NUM_GTO  6 6 6      S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010      P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010      D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010     EPS_EIGENVALUE 1.E-14  &END PP_BASIS  &POTENTIAL    PSEUDO_TYPE GTH    &GTH_POTENTIAL   1     0    7    0.61211332     1     5.04489332   3    0.64215040     2     4.62556355    -1.80334903                                        2.32811359    0.67936654     2     3.23395238    -2.42101064                                        2.86457842    0.38059720     2   -15.53165455    13.58045054                                      -15.39878349    &END

and how can we decide CONFINEMENT for different atoms?
as per given example of Ru they have mentioned following value.
    CONFINEMENT   0.5  22.32  2.0

Your help will be cordially appreciated.
Looking forward for your quick response!


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