[molpro-user] SURF & ZPVE vs VSCF & THERMO

[Guntram Rauhut]

Dear John,

the problem is due to version 2010.1. Just delete the directive 
"intensity,dipole=2" and add the option "dipole=2" to the "surf" 
program. This should fix your problem. The syntax, which you used, 
refers to versions 2012 and 2015.

Best wishes,

    Guntram


On 01/05/2016 11:25 AM, Simmie, John wrote:
>
> Page 390 of the 2015 manual has an example which I want to modify to 
> get an estimate of the anharmonic ZPE via
>
> ZPVE=1 or should it be via THERMO=1 and VSCF ?
>
> memory,20,m
>
> geomtyp=xyz
>
> orient,mass
>
> geometry={
>
> 3
>
> Water
>
> O 0.0675762564 0.0000000000 -1.3259214590
>
> H -0.4362118830 -0.7612267436 -1.7014971211
>
> H -0.4362118830 0.7612267436 -1.7014971211
>
> }
>
> mass,iso
>
> basis=vdz
>
> logfile,scratch
>
> hf
>
> mp2
>
> optg
>
> {frequencies,symm=auto
>
> print,low=50}
>
> label1
>
> {hf
>
> start,atden}
>
> {mp2
>
> cphf,1}
>
> {surf,start1D=label1,sym=auto
>
> intensity,dipole=2}
>
> vscf,combi=1
>
> vci,version=3,combi=1
>
> But intensity and dipole are not recognised (?) by the input checker; 
> is it because I’m using Version 2010.1?
>
> Prof. John M. Simmie::Combustion Chemistry Centre
>
> NUI Galway::Ireland
>
>               Mo shùile togam suas
>
>
>
> _______________________________________________
> 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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