#! optimization HF/svp on water

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

cfour {
Geometry optimization of H2O at HF-SCF level
O
H 1 R*
H 1 R* 2 A*

R=0.958
A=104.5

*ACES2(CALC=HF,BASIS=svp
CONV=10
SCF_CONV=14)
}

energy('cfour')



clean()
clean_variables()
cfour {}  # clear literal block since running sequentially

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 svp
cfour_convergence 10
cfour_scf_conv 12
}

optimize('cfour')


