#! optimization CCSD(T)/dzp on water with ecc, aobasis

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

cfour {
Geometry optimization of H2O at CCSD(T) level
O
H 1 R*
H 1 R* 2 A*

R=0.958
A=104.5

*ACES2(CALC=CCSD(T),BASIS=dzp
ABCDTYPE=AOBASIS,CC_PROG=ECC
GEO_CONV=10
CC_CONV=12
LINEQ_CONV=12
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=CCSD(T)
cfour_BASIS=dzp
cfour_ABCDTYPE=AOBASIS
cfour_CC_PROGram=ECC
cfour_CC_CONV=12
cfour_LINEQ_CONV=12
cfour_SCF_CONV=12
rms_force_g_convergence 6
}

optimize('cfour')


