[molpro-user] input file : singlet-triplet excitation energy in diradicals

[Hans Jakob Woerner]

-- 
--------------------
Hans Jakob Wörner
ETH Zürich
Laboratorium für Physikalische Chemie
ETH-Hönggerberg, HCI E207
CH-8093 Zürich    
Switzerland

Telephone: +41-1-633-4327               
Fax: +41-1-632-1021
E-mail: woerner at xuv.phys.chem.ethz.ch    
http://www.xuv.ethz.ch
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***, C5H5+ geometry optimisation at casscf level after anion rhf
geomtyp=xyz
ai=[1.21010827547282,0.373944022154861,0.373944022154861,-0.978998159891270,-0.978998159891270,2.28221531547282,0.705243317303883,0.705243317303882,-1.84635097504029,-1.84635097504029]
bi=[0.0,1.15088136081111,-1.15088136081111,0.711283798000000,-0.7112837980,0.0,2.17051574736902,-2.17051574736902,1.34145250499094,-1.34145250499094]
geometry={angstroms
10
cartesian geometry for c5h5+
C,ai(1),bi(1),0.0
C,ai(2),bi(2),0.0
C,ai(3),bi(3),0.0
C,ai(4),bi(4),0.0
C,ai(5),bi(5),0.0
H,ai(6),bi(6),0.0
H,ai(7),bi(7),0.0
H,ai(8),bi(8),0.0
H,ai(9),bi(9),0.0
H,ai(10),bi(10),0.0
}
basis=6-31g**;
rhf;wf,36,1,0;          ! anion, a1 ground state, singlet
save, 2100.2;		! save orbitals

multi;occ,9,6,3,2;closed,9,6,0,0;
start,2100.2
wf,34,2,2
state,1


multi;occ,9,6,3,2;closed,9,6,0,0;
start,2100.2
wf,34,1,0
state,1
wf,34,2,0
state,1


multi;occ,9,6,3,2;closed,9,6,0,0;
start,2100.2
wf,34,1,0
state,1