No subject
Ilias Sioutis
ilias.sioutis at ch.tum.de
Sun Apr 13 15:35:49 BST 2008
Dear MOLPRO users,
I am running some calculations for MnF3 (D_{3h} geometry) in the C_{2v}
subgroup, hoping that CASSCF state-averaging will work out for me and
finally give me ^5E^{\prime}, ^5E^{\prime\prime} and
5A_1^{\prime}. My input file is given below. Could anyone make some
suggestion to me to improve this input file, since as it is it clearly
does not work out.
Thank you
Ilias Sioutis
***, CASSCF calculation for MnF3 in its X quintet E' state, (e'')^2(a_1')^1(e')^1
memory, 10000,m;
gprint,basis;
gprint,orbitals;
gprint,civector;
r=1.77 Angstrom;
theta=120;
dihedral=180;
geometry={X,Y;
Mn;
F1,Mn,r;
F2,Mn,r,F1,theta;
F3,Mn,r,F1,theta,F2,dihedral;
}
BASIS
DEFAULT=cc-pVQZ
spdfg,Mn,Bauschlicher-ANO;c
END
{rhf,maxit=1000,orbprint=2; !rhf for 5A2 state
closed,12,4,7,1;occ,14,5,8,1;wf,52,4,4;start,2100.2;save,2101.2;
}
{multi;MAXITER,50;
occ,15,5,8,2;closed,7,2,3,0;
wf,52,4,4; !full valence (with no core) CASSCF reference wavefunctions
wf,52,1,4;state,2;
wf,52,2,4;
wf,52,3,4; !5A1 and 5A2 states are state averaged
natorb,ci,print,state=1.1;
natorb,ci,print,state=2.1; !5B1 and 5B2 states are state averaged
natorb,ci,print,state=1.2;
natorb,ci,print,state=1.3; !5A1 states are state averaged
natorb,ci,print,state=1.4;
orbital,2170.2;
}
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