[molpro-user] Forcing SURF code to work with a diatomic

[Guntram Rauhut]

Dear Bradley,

actually, our VPT2 code was not designed for diatomics, but systems with 
at least 3 atoms. Besides that, the VPT2 code in Molpro version 2015 can 
handle only asymmetric top molecules, but not linear systems. This will 
change in the new release.

Best wishes,

     Guntram



On 01/24/18 18:47, Bradley Welch wrote:
> Dear all,
>
> I was wondering if there was a way to force SURF&VPT2 to work with a 
> diatomic? I can get surf to generate something but VPT2 seems to fail. 
> I'm attaching my input.
>
> I realize that since it's a diatomic getting an accurate ZPVE is 
> relatively easy, but I want to keep consistency in my protocol & it's 
> standard to compute the ZPVE of any species involved with VPT2.
>
> ***,title
> memory,1000,m
> basis=cc-pVTZ-f12
> mass,iso
> geomtyp=xyz
> geometry={
> 2              ! Number of atoms
> molecule
>  H          0.3708505547        0.0000000000 0.0000000000
>  H         -0.3708505547        0.0000000000 0.0000000000
> }
> gthresh,optgrad=1.d-5,optenerg=1.d-10,energy=1.d-10
> WF,2,1,0
> hf;MAXIT=200
> {ccsd(t)-f12b,MAXIT=200}
> optg
> {freq,symm=auto;print,hessian}
>
> label1
> {hf
> start,atden}
> ccsd(t)-f12b,maxit=200
>
> surf,start1D=label1,type=qff,sym=none,NDIM=1    !(3) generate a QFF
> poly,vam=0,NDIM=1                               !(4) transform the PES 
> to polynomials
> vpt2,print=2                                     !(5) do a VPT2 
> calculation
>
> ---
>
>
>
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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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