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

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

cfour {
CCSD single-point energy calculation using AO algorithms for ABCD terms
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5

*ACES2(CALC=CCSD,BASIS=qz2p
ABCDTYPE=AOBASIS
SCF_CONV=12
CC_CONV=12
MEMORY=20000000)

}

energy('cfour')


clean()
clean_variables()
cfour {}

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

molecule {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set {
cfour_CALC_level=CCSD
cfour_BASIS=qz2p
cfour_ABCDTYPE=AOBASIS
cfour_SCF_CONV=12
cfour_CC_CONV=12
}

energy('cfour')


print '        <<< Thorough Psi4 format >>>'

molecule {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set {
cfour_BASIS=qz2p
cfour_ABCDTYPE=AOBASIS
cfour_SCF_CONV=12
cfour_CC_CONV=12
cfour_cc_program vcc
}

energy('c4-ccsd')


clean()
clean_variables()
cfour {}

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

molecule {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set {
cfour_CALC_level=CCSD
cfour_BASIS=qz2p
cfour_ABCDTYPE=AOBASIS
cfour_SCF_CONV=12
cfour_CC_CONV=12
}

energy('cfour')


