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UHF on triplet acrolein at CAS(6,5) 6-31G(d) geometry

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1           2.115265     .724253     .0
6           1.205979    1.301091     .0
6           -.000563     .710537     .0
1           1.319329    2.369473     .0
6           -.150020    -.762696     .0
1           -.913453    1.280195     .0
8          -1.215893   -1.325327     .0
1            .780042   -1.336474     .0

9_05B.GJF
CODE:
%chk=acro_cas
#T CAS(6,5,UNO)/STO-3G Test Geom=Check Guess=(Read,Alter)

CAS 6,5 using triplet UNO orbitals

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--Link1--
%Chk=acro_cas
#T CAS(6,5)/6-31G(d) Test Geom=Check Guess=Read

CAS 6,5 in extended basis set

0 3

--Link1--
%Chk=acro_cas
#T CAS(6,5,NRoot=2)/6-31G(d) Test Geom=Check Guess=Read

Singlet n-pi state (should have similar orbitals)

0 1

--Link1--
%Chk=acro_cas
%NoSave
#T CAS(6,5)/6-31G(d) Test Geom=Check Guess=Read

Ground state starting from excited state orbitals

0 1

[ Last edited by snoopyzhao on 2010-5-3 at 20:25 ]
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