#! single-point CCSD/qz2p on NH2 with aobasis

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

cfour {
ROHF-CCSD energy calculation using partial AO algorithms 
N
H 1 R
H 1 R 2 A

R=1.008
A=105.0

*ACES2(CALC=CCSD,BASIS=qz2p
ABCDTYPE=AOBASIS
MULT=2,REF=ROHF
OCCUPATION=3-1-1-0/3-0-1-0
SCF_CONV=12
CC_CONV=12
PRINT=2
MEMORY=20000000)
}

energy('cfour')


clean()
clean_variables()
cfour {}

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

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

R=1.008
A=105.0
}

set {
cfour_ABCDTYPE=AOBASIS
cfour_CALC_level=CCSD
cfour_BASIS=qz2p
cfour_REFerence=ROHF
cfour_OCCUPATION= [[3,1,1,0],[3,0,1,0]]
cfour_SCF_CONV=12
cfour_PRINT=2
}

energy('cfour')


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

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

R=1.008
A=105.0
}

set {
cfour_ABCDTYPE=AOBASIS
cfour_BASIS=qz2p
reference rohf
d_convergence 12
cfour_OCCUPATION= [[3,1,1,0],[3,0,1,0]]
cfour_PRINT=2
cfour_cc_program vcc
}

energy('c4-ccsd')


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

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

R=1.008
A=105.0
}

set {
cfour_ABCDTYPE=AOBASIS
cfour_BASIS=qz2p
reference rohf
d_convergence 12
cfour_OCCUPATION= [[3,1,1,0],[3,0,1,0]]
cfour_PRINT=2
cfour_cc_program vcc
}

energy('c4-ccsd')


