[molpro-user] Spectroscopic parameters and plotting ???
Gerald Knizia
knizia at theochem.uni-stuttgart.de
Tue Nov 23 08:29:07 GMT 2010
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
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