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Revision 1 as of 2015-12-07 18:25:55

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location: CCSD and CCSD(T)

$COMPASS    
Title    
 CH2O+ Molecule test run    
Basis    
 6-31g
Geometry    
 H 0. 0.0 0.0 
 F 1. 0.0 0.0 
END geometry    
group
c(1)
$END    
    
$XUANYUAN
scalar
heff
0
soint
hsoc
10
$END

$SCF
RHF
charge
0
spin
1
THRESHCONV
1.d-14 1.d-10
$END

$TRAINT
orbi
hforb
$END

$CCSDSO
itriple
1
ifdebug
0
maxTcyc
100
threshT
12
lscalar
$END