[molpro-user] Spectroscopic parameters and plotting ???
Kirk Peterson
kipeters at wsu.edu
Wed Dec 1 22:44:28 GMT 2010
Lukas,
just make a molpro input file where all if does is explicitly fill your arrays with your bond distances and previously computed energies. Then call table with diatomic as below.
-Kirk
On Dec 1, 2010, at 2:07 PM, Łukasz Miądowicz wrote:
> Hi!
>
> Tnx Gerald for answer, you help me a lot.
>
> I have another question:
>
> If I made my calculations earlier and I have my energies calculated for a certain dist ( I have my resaults so that I can e.g plot my potential energy curve) can I put my result to DIATOMIC procedure to find spectroscopic parameters ?
>
> Or I have to put my calculations from the beginning and put DIATOMIC procedure just as you did?
>
> I'm considering whether DIATOMIC procedure is independent of making the calculations on the flow.
>
> I'm thinking of having a table of results (calculated earlier) and you run molpro only for analyzing result in the term of finding spectroscopic parameters.
>
> Making all the calculations from the beginning costs a lot of time...
>
>
> Tnx
>
> Lukas
>
> W dniu 23 listopada 2010 09:29 użytkownik Gerald Knizia <knizia at theochem.uni-stuttgart.de> napisał:
> On Tuesday 23 November 2010 03:49, Łukasz Miądowicz wrote:
> > 1) Can any one POST a working example how to calculate spectroscopic
> > parameters with MOLPRO ?
>
> Yup:
>
> ---
> memory,50,m;
>
> r0 = 0.91680 ang
> redm = 0.95705545 ! reduced mass
>
> ! make distances from -18%..+30% of equilibrium bond length
> N = 9
> rmin = 0.82 * r0
> rmax = 1.3 * r0
> do i = 0,N-1
> dist(1+i) = rmin * ((1.0*i)/N) + rmax * ((1.0*(N-1-i))/N)
> end do
>
> basis=avtz
>
> gthresh,energy=1e-8
>
> do i = 1,N
> r = dist(i)
> geometry={F; H,F,r}
> {rhf; accu,16}
> EHF(i) = ENERGY
>
> {ccsd(t)-f12b}
> E(i) = ENERGY
> end do
>
> {table,dist,ehf,e; diatomic,degree=8,MASS=redm}
> ---
>
> > 2) Which spectroscopic parameters does MOLPRO calculate?
>
> Dunham parameters (r_e, B_e, alpha_e, omega_e, we xe, ..).
> The most useful ones are probably the equilibrium distance, the harmonic
> frequency (we) and the anharmonicity parameter (we xe).
>
> > 3) I found DIATOMIC function [1] starting from which version it's available
>
> Sorry, I don't know. But I've also not been aware of its existence (in Molpro)
> until very recently. This polfit program also existed as an external program,
> which was usually used I guess.
> --
> Gerald Knizia
>
>
>
> --
> Department of Theoretical Physics and Quantum Informatics
> Faculty of Applied Physics and Mathematics
> Gdansk University of Technology
> ul. Gabriela Narutowicza 11/12
> 80-233 Gdansk, Poland
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