[molpro-user] Help please ! ABOUT_CUBIC_FORCE_CONSTANTS

[Guntram Rauhut]

Dear Hari,

the card prtfc=1 is an option of the poly program. You need to write

poly,dipole=1,prtfc=1

this will print the force constants prior to the VSCF calculation.
Best wishes,

     Guntram


On 02/11/2015 08:14 AM, Hari D Pandey wrote:
>
> Dear all MOLPRO users,
>
> I am a new MOlpro user. I want to calculate anharmonic force constants. I have used following input file.
> Please help me how do I  print cubic force/quartic constants
>   I used the keyword prtfc=1 but  I never  get force coefficients  in my .log or .out file.
> Please help me what could be correct input file for such purpose.
> Your help is highly appreciated.
> Thanks in advance.
>
>
> ***water
> memory,20,m
> basis=vdz
> orient,mass
> geomtyp=xyz
> geometry={
>     3
> Water
> O          0.0675762564        0.0000000000       -1.3259214590
> H         -0.4362118830       -0.7612267436       -1.7014971211
> H         -0.4362118830        0.7612267436       -1.7014971211
> }
>
> hf
> mp2
> optg                                     !(1) optimizes the geometry
> {frequencies,symm=auto                   !(2) compute harmonic frequencies
> print,low=50}
>
> label1
> {hf
> start,atden}
> {mp2
> cphf,1}
>
> {surf,start1D=label1,sym=auto            !(3) generate potential energy surface
>   intensity,dipole=2}
> poly,dipole=1                            !(4) converts potential energy surface
>                                           !    to a polynomial representation
> vscf,type=poly                           !(5) do a VSCF calculation
> vci,type=poly,pmp=3,version=1            !(6) do a VCI calculation
> vci,type=poly,pmp=3,version=2
> vci,type=poly,pmp=3,version=3
> put,irspec,irspec.gnu                    !writes a gnuplot file to plot an IR
> prtfc=1
>
> Hari
>
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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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