ch2 test moved from examples dir

This commit is contained in:
Edoardo Apra 2003-02-28 22:51:40 +00:00
parent 48cdb850fd
commit b59f11047a
2 changed files with 3986 additions and 0 deletions

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echo
start ch2
title "CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry"
geometry units au
C 0 0 0
H 0 1.87 -0.82
symmetry c2v
end
basis
C library 6-31g**
H library 6-31g**
end
task scf
mcscf
active 6
actelec 6
state 3B1
end
task mcscf optimize
mcscf
state 1A1
end
task mcscf

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