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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 | #! SCF STO-3G geometry optimzation, with Z-matrix input
# These values are from a tightly converged QChem run
nucenergy = 8.9064890670 #TEST
refenergy = -74.965901192 #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
# QChem optimized geometry
#O 0.000000 0.000000 0.138167
#H -0.758081 0.000000 -0.497635
#H 0.758081 0.000000 -0.497635
}
set {
diis false
basis sto-3g
e_convergence 10
d_convergence 10
scf_type pk
}
thisenergy = optimize('scf')
compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 6, "Reference energy") #TEST
set basis cc-pvdz
set g_convergence gau_verytight
set geom_maxiter 2
convergence_error_set = False
try:
optimize('scf')
except psi4.ConvergenceError:
convergence_error_set = True
compare_integers(1, int(convergence_error_set), 'opt() exit gracefully but truthfully')
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