[molpro-user] open in uhf

[Wang Mingwei]

Hello everyone,

>From the manual of version 2002.6, in a uhf calculation the keyword open can 
be used to specify singly occupied orbitals, such as
open, orb1.sym1, orb2.sym2, ..., orbn.symn
And if the orbi.symi is negative, this ith orbital will be occupied by 
negative spin.
But in my calculation when I specify two singly occupied orbitals according 
to the manual, such following error occurs:

 SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT CONSISTENT:   1   2  
MS2= 0  NOPEN= 2

 ERROR EXIT
 CURRENT STACK:      MAIN
why?
This is my input file:

***[Ti2Cl9]3-
memory,250,m
gprint,orbital,basis
geomtyp=xyz
geometry={
z;
11
This is geometry input for Ti2Cl9 with an xyz file
Ti       0.000   0.000  -1.608
Ti       0.000   0.000   1.608
Cl      -0.295   1.881   0.000
Cl       1.777  -0.685   0.000
Cl      -1.481  -1.196   0.000
Cl       0.317  -2.021  -2.791
Cl      -1.909   0.736  -2.791
Cl       1.592   1.285  -2.791
Cl      -1.909   0.736   2.791
Cl       0.317  -2.021   2.791
Cl       1.592   1.285   2.791
}

basis={
spdf,Ti,Bauschlicher-ANO;c,
s,Bauschlicher-ANO: 21 7,
p,Bauschlicher-ANO: 16 6,
d,Bauschlicher-ANO: 10 4,
f,Bauschlicher-ANO: 6 3,
Cl,6-311G*;
}

uhf;wf,200,2,0;occ,58,43;open,58.1,-43.2;
maxiter,60;
orbprint,10;
Thanks!
mingwei
***********************
Mingwei Wang
College of Chemistry and Molecular Engineering
Peking University
Beijing, P. R. China
***********************
mingwei at hpsv.pku.edu.cn