#! single-point HF/qz2p on water

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

cfour {
HF-SCF single-point energy calculation
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5

*ACES2(CALC=HF,BASIS=qz2p
SCF_CONV=12
MEMORY=20000000)
}

energy('cfour')


clean()
clean_variables()

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

memory 200 mb

molecule {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set {
cfour_calc_level hf
cfour_basis qz2p
cfour_scf_conv 12
}

cfour {}  # clear literal block since running sequentially

energy('cfour')


clean()
clean_variables()
cfour {}

# these make a clean slate for the next job
revoke_global_option_changed('CFOUR_CALC_LEVEL')
revoke_global_option_changed('CFOUR_SCF_CONV')

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

memory 200 mb

molecule {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set cfour_BASIS=qz2p
set d_convergence 12

energy('c4-scf')


clean()
clean_variables()

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

memory 200 mb

molecule {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set {
cfour_calc_level hf
cfour_basis qz2p
cfour_scf_conv 12
}

cfour {}  # clear literal block since running sequentially

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_BASIS=qz2p
set d_convergence 12

energy('c4-scf')


