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%chk=acro_cas
#T UHF/STO-3G Test Pop=NaturalOrbitals
UHF on triplet acrolein at CAS(6,5) 6-31G(d) geometry
0 3
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
0 3
! Bring A" into the active space
6 13
--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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