[molpro-user] Spectroscopic parameters and plotting ???
Łukasz Miądowicz
l.miadowicz at gmail.com
Mon Dec 13 11:00:11 GMT 2010
Thank you very much.
I have a question.
What in what units are : BE, WEXE, WEYE parameters ?
thanks,
Lukas
W dniu 1 grudnia 2010 23:44 użytkownik Kirk Peterson <kipeters at wsu.edu>napisał:
> 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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>
>
--
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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