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# run it as
# source/ergo -e 'molecule "mol/ch4_010.mol"' params/lda.ego
#
convergence_threshold = 1e-2
J_K.threshold_1el = 1e-13
J_K.threshold_2el = 1e-9
#charge = 1
#spin_polarization = 1
basis = "3-21G"
#molecule_inline
#He 0.0 0.0 0.0
#He 0 0 3
#EOF
convergence_threshold = 1e-2
scf_shift = 1
run "LDA"
basis = "cc-pVDZ"
convergence_threshold = 1e-2
J_K.threshold_2el = 1e-9
initial_density = "filename.ergo"
system "mv density.bin filename.ergo"
run "B3LYP"
system "mv density.bin b3lyp-density.bin"
convergence_threshold = 1e-5
J_K.threshold_2el = 1e-11
XC.radint = 1e-11
initial_density = "b3lyp-density.bin"
run "B3LYP"
system "echo Three step calculation done."
# Loops?
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