#! single-point CCSDT/qz2p on NH2

print '        <<< Literal ZMAT to Cfour >>>'

cfour {
UHF-CCSDT energy calculation 
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0

*ACES2(CALC=CCSDT,BASIS=qz2p
MULT=2,REF=UHF
OCCUPATION=3-1-1-0/3-0-1-0
SCF_CONV=12
CC_CONV=12
MEMORY=20000000)
}

energy('cfour')


clean()
clean_variables()
cfour {}

print '        <<< Translation of ZMAT to Psi4 format to Cfour >>>'

banner('UHF-CCSDT energy calculation ')

molecule {
0 2
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0
}

set {
cfour_CALC_level=CCSDT
cfour_BASIS=qz2p
cfour_REFerence=UHF
cfour_occupation [[3,1,1,0],[3,0,1,0]]
cfour_SCF_CONV=12
cfour_CC_CONV=12
}

energy('cfour')


clean()
clean_variables()
cfour {}

print '        <<< Translation of ZMAT to Psi4 format to Cfour >>>'

banner('UHF-CCSDT energy calculation ')

molecule {
0 2
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0
}

set {
cfour_CALC_level=CCSDT
cfour_BASIS=qz2p
cfour_REFerence=UHF
cfour_occupation [[3,1,1,0],[3,0,1,0]]
cfour_SCF_CONV=12
cfour_CC_CONV=12
}

energy('cfour')


