Thank you very much.<div><br></div><div>I have a question.</div><div><br></div><div>What in what units are : BE, WEXE, WEYE parameters ?</div><div><br></div><div><br></div><div>thanks,</div><div>Lukas</div><div><br><div class="gmail_quote">
W dniu 1 grudnia 2010 23:44 użytkownik Kirk Peterson <span dir="ltr"><<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> napisał:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">Lukas,<div><br></div><div>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.</div>
<div><br></div><div>-Kirk</div><div><br></div><div><br><div><div><div></div><div><div>On Dec 1, 2010, at 2:07 PM, Łukasz Miądowicz wrote:</div><br></div></div><blockquote type="cite"><div><div></div><div>
Hi!<div><br></div><div>Tnx Gerald for answer, you help me a lot.</div><div><br></div><div>I have another question:</div><div><br></div><div>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 ?</div>
<div><br></div><div>Or I have to put my calculations from the beginning and put DIATOMIC procedure just as you did?</div><div><br></div><div>I'm considering whether DIATOMIC procedure is independent of making the calculations on the flow. </div>
<div><br></div><div>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.</div><div><br></div><div>Making all the calculations from the beginning costs a lot of time...</div>
<div><br></div><div><br></div><div>Tnx</div><div><br></div><div>Lukas</div><div><br><div class="gmail_quote">W dniu 23 listopada 2010 09:29 użytkownik Gerald Knizia <span dir="ltr"><<a href="mailto:knizia@theochem.uni-stuttgart.de" target="_blank">knizia@theochem.uni-stuttgart.de</a>></span> napisał:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>On Tuesday 23 November 2010 03:49, Łukasz Miądowicz wrote:<br>
> 1) Can any one POST a working example how to calculate spectroscopic<br>
> parameters with MOLPRO ?<br>
<br>
</div>Yup:<br>
<br>
---<br>
memory,50,m;<br>
<br>
r0 = 0.91680 ang<br>
redm = 0.95705545 ! reduced mass<br>
<br>
! make distances from -18%..+30% of equilibrium bond length<br>
N = 9<br>
rmin = 0.82 * r0<br>
rmax = 1.3 * r0<br>
do i = 0,N-1<br>
dist(1+i) = rmin * ((1.0*i)/N) + rmax * ((1.0*(N-1-i))/N)<br>
end do<br>
<br>
basis=avtz<br>
<br>
gthresh,energy=1e-8<br>
<br>
do i = 1,N<br>
r = dist(i)<br>
geometry={F; H,F,r}<br>
{rhf; accu,16}<br>
EHF(i) = ENERGY<br>
<br>
{ccsd(t)-f12b}<br>
E(i) = ENERGY<br>
end do<br>
<br>
{table,dist,ehf,e; diatomic,degree=8,MASS=redm}<br>
---<br>
<div><br>
> 2) Which spectroscopic parameters does MOLPRO calculate?<br>
<br>
</div>Dunham parameters (r_e, B_e, alpha_e, omega_e, we xe, ..).<br>
The most useful ones are probably the equilibrium distance, the harmonic<br>
frequency (we) and the anharmonicity parameter (we xe).<br>
<div><br>
> 3) I found DIATOMIC function [1] starting from which version it's available<br>
<br>
</div>Sorry, I don't know. But I've also not been aware of its existence (in Molpro)<br>
until very recently. This polfit program also existed as an external program,<br>
which was usually used I guess.<br>
--<br>
<font color="#888888">Gerald Knizia<br>
</font></blockquote></div><br><br clear="all"><br>-- <br><span style="font-family:arial, sans-serif;font-size:13px;border-collapse:collapse">Department of Theoretical Physics and Quantum Informatics<br>Faculty of Applied Physics and Mathematics<br>
Gdansk University of Technology<br>ul. Gabriela Narutowicza 11/12<br>80-233 Gdansk, Poland</span><br>
</div></div></div>
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</blockquote></div><br></div></div></blockquote></div><br><br clear="all"><br>-- <br><span style="font-family:arial, sans-serif;font-size:13px;border-collapse:collapse">Department of Theoretical Physics and Quantum Informatics<br>
Faculty of Applied Physics and Mathematics<br>Gdansk University of Technology<br>ul. Gabriela Narutowicza 11/12<br>80-233 Gdansk, Poland</span><br>
</div>