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input_sample_3.txt
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input_sample_3.txt
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n_cores 11
system_charge -1
is_periodic false false false
periodic_box_sizes 300 300 300
atomic_basis ecp_collection_1
xc_coefficients ecp_collection_1
BEGIN MOLECULE_LIST
BEGIN MOLECULE H2O
O 0.0000000000 0.0000000000 0.0000000000
H -0.7995710576 -0.5711320411 0.0000000000
H 0.7995710576 -0.5711320411 0.0000000000
END MOLECULE
BEGIN MOLECULE CO2
O -2.3200001670 0.0000000000 0.0000000000
C -1.1600000835 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000
END MOLECULE
END MOLECULE_LIST
BEGIN MOLECULAR_SYSTEM
H2O PRINT EULER_XYZ 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 90.0000000000 FREEZE
H2O PRINT EULER_XYZ 0.0000000000 3.5000000000 0.0000000000 0.0000000000 45.0000000000 0.0000000000
H2O PRINT EULER_XYZ 0.0000000000 -3.5000000000 0.0000000000 0.0000000000 45.0000000000 0.0000000000
H2O PRINT EULER_XYZ 4.5000000000 -3.5000000000 0.0000000000 0.0000000000 45.0000000000 0.0000000000
H2O PRINT EULER_XYZ -4.5000000000 -3.5000000000 0.0000000000 0.0000000000 45.0000000000 0.0000000000
H2O PRINT EULER_XYZ -4.5000000000 -3.5000000000 -4.5000000000 0.0000000000 45.0000000000 0.0000000000
H2O PRINT EULER_XYZ -4.5000000000 -3.5000000000 4.5000000000 0.0000000000 45.0000000000 0.0000000000
H2O PRINT EULER_XYZ 4.5000000000 -3.5000000000 4.5000000000 0.0000000000 45.0000000000 0.0000000000
H2O PRINT EULER_XYZ 4.5000000000 -3.5000000000 -4.5000000000 0.0000000000 45.0000000000 0.0000000000
END MOLECULAR_SYSTEM
BEGIN OPTIMIZER_SETTINGS
lbfgs_m_ 1500
lbfgs_epsilon_ 1.0E-7
lbfgs_past_ 0
lbfgs_delta_ 1.0E-7
lbfgs_max_iterations_ 0
lbfgs_linesearch_ LBFGS_LINESEARCH_DEFAULT
lbfgs_min_step_ 1.0E-20
lbfgs_max_step_ 1.0E+20
lbfgs_ftol_ 1.0E-4
lbfgs_wolfe_ 0.9
lbfgs_gtol_ 0.9
lbfgs_xtol_ 0.0
lbfgs_orthantwise_c_ 0.0
lbfgs_orthantwise_start_ 0
lbfgs_orthantwise_end_ 0
END OPTIMIZER_SETTINGS