[molpro-user] Rotational & Centrifugal distortion constants

[Guntram Rauhut]

Dear Suresh Chandra,

I am not entirely sure, if the centrifugal distortion constants are 
already available in Molpro2015.1, but for sure they will be available 
in the new release. The centrifugal distortion constants have been 
implemented in the context of VPT2 theory. I augmented your input and 
you may check the output, if the distortion constants are already 
implemented in your Molpro version. Note, that the SURF calculation will 
be quite demanding.

Bes wishes,

     Guntram



***, OPTIMIZATION OF H2CS
memory, 116, m
basis=cc-pVDz
geometry={
H1   0.00   1.0     -1.5
H2   0.00  -1.0     -1.5
C    0.00   0.00    -1.0
S    0.00   0.00     1.0
}
hf

{ccsd(t), check=0
orbital, ignore_error=1
}
optg
freq, sym=auto

label1
{hf;start,atden}
ccsd(t)

surf,start1D=label1,sym=auto
poly,type=qff
vpt2,print=1



On 10/30/17 12:28, Prof. Suresh Chandra wrote:
> Dear Friends,
>
> I tried to calculate rotational and centrifugal distortion constants 
> of H2CS with the help of input file attached herewith, but could not 
> get centrifugal distortion constants. Please advise and modify the 
> input file and send me so that I could get the required data.
>
> Looking forward for your cooperation.
>
> With regards,
> Prof. Suresh Chandra,
>
> Deputy Director & Professor,
> Amity Centre for Astronomy & Astrophysics,
> Amity Institute of Applied Sciences,
> Amity University, Sector-125,
> NOIDA 201313, U.P., India
>
> Email: schandra2 at amity.edu;
>        suresh492000 at yhoo.co.in
>
> Mob. +91-9818005663, 8368908608
> =========================================
> Alexander von Humboldt Fellow (Germany),
> Former Director, School of Physical Sciences,
> S.R.T.M. University, Nanded (Maharashtra)
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
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-- 
********************************************************************************

  Apl. Prof. Dr. Guntram Rauhut
  Institut f. Theoretische Chemie
  Universitaet Stuttgart
  Pfaffenwaldring 55
  D-70569 Stuttgart
  Germany

  Tel. :   +49/(0)711/685-64405
  FAX :    +49/(0)711/685-64442
  E-Mail : rauhut at theochem.uni-stuttgart.de
  HTTP :   www.uni-stuttgart.de/theochem/rauhut/

********************************************************************************

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