[molpro-user] problem with spin-orbit coupling calculation in molpro-2006

[Yuri Georgievski]

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