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#! optimization CCSD(T)/dzp on water
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
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 600 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_CC_CONV=12
cfour_LINEQ_CONV=12
cfour_SCF_CONV=12
rms_force_g_convergence 6
}
optimize('cfour')