[molpro-user] problem with spin-orbit coupling calculation in molpro-2006
Alexander Mitrushenkov
sasha at theochem.uni-stuttgart.de
Sat Sep 2 16:01:08 BST 2006
Hi Yuri,
I will submit a bug report and have a look at it as this was my code.
Cheers,
Sasha
--
Dr. Alexander Mitrushchenkov
Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart
Tel. +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
e-mail: sasha at theochem.uni-stuttgart.de
On Friday 01 September 2006 21:29, Yuri Georgievski wrote:
> Hi,
> It seems that there is a problem when one tries to calculate the
> spin-orbit coupling with new version of molpro. This problem appears
> only when the geometry is given in cartesian coordinates. Here is the
> example input:
>
> ***, c2h4+o
> memory,100,M
>
> geomtyp=xyz
> geometry={angstrom
> nosym; noorient
> 7
> rotational dynamics
> C, 0.0000000000, 0.0000000000, -0.6727675475
> C, 0.0000000000, 0.0000000000, 0.6727675475
> H, 0.0000000000, 0.9347675226, -1.2426977645
> H, 0.0000000000, -0.9347675226, -1.2426977645
> H, 0.0000000000, 0.9347675226, 1.2426977645
> H, 0.0000000000, -0.9347675226, 1.2426977645
> O, 5, 1, 1
> }
>
> basis=vdz
> {rhf; wf, 24, 1, 2}
> {multi; occ, 13; closed, 10; state, 3}
>
> geometry={angstrom
> nosym; noorient
> 7
> rotational dynamics
> C, 0.0000000000, 0.0000000000, -0.6727675475
> C, 0.0000000000, 0.0000000000, 0.6727675475
> H, 0.0000000000, 0.9347675226, -1.2426977645
> H, 0.0000000000, -0.9347675226, -1.2426977645
> H, 0.0000000000, 0.9347675226, 1.2426977645
> H, 0.0000000000, -0.9347675226, 1.2426977645
> O, 15, 1, 1
> }
>
> {multi; occ, 13; closed, 10; state, 3}
> {ci; save, 3010.1; state, 3; noexc}
> lsint
> {ci; hlsmat, ls, 3010.1}
> ---
>
> As a result of this calculation one obtains spin-orbit splitting of 110
> 1/cm while for a stand-alone oxygen it should be 75 1/cm for this basis
> set. If one uses a z-matrix geometry representation the result seems to
> be ok. I tried both Pople and Dunning basis sets and this problem
> appears in all cases. For previous version of molpro, 2002.6, this
> problem does not exist.
>
> Yuri
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