#! optimization MP2/cc-pvtz on water

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

cfour {
Geometry optimization of H2O at MP2 level
O
H 1 R*
H 1 R* 2 A*

R=0.958
A=104.5

*ACES2(CALC=MP2,BASIS=PVTZ
GEO_CONV=10
SCF_CONV=12)
}

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=MP2
cfour_BASIS=PVTZ
cfour_SCF_CONV=12
rms_force_g_convergence 6
}

optimize('cfour')


