#! single-point CCSD(T)/qz2p on water with ecc module

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

cfour {
CCSD(T) energy calculation using xecc
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5

*ACES2(CALC=CCSD(T),BASIS=qz2p
CC_PROG=ECC
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(T)
cfour_BASIS=qz2p
cfour_CC_PROGRAM=ECC
cfour_SCF_CONV=12
cfour_CC_CONV=12
}

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(T)
cfour_BASIS=qz2p
cfour_CC_PROGRAM=ECC
cfour_SCF_CONV=12
cfour_CC_CONV=12
}

energy('cfour')


