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#! MP2 optimization of dimers with one momomer ghosted. Gradients
#! after three opt cycles are compared with those from psi4.
molecule watdim {
0 1
H -1.934259 0.762503 0.000000
O -1.551007 -0.114520 0.000000
H -0.599677 0.040712 0.000000
--
0 1
@H 1.680398 -0.373741 -0.758561
@O 1.350625 0.111469 0.000000
@H 1.680398 -0.373741 0.758561
}
molecule methdim {
0 1
@C 0.000000 -0.000140 1.859161
@H -0.888551 0.513060 1.494685
@H 0.888551 0.513060 1.494685
@H 0.000000 -1.026339 1.494868
@H 0.000000 0.000089 2.948284
--
0 1
C 0.000000 0.000140 -1.859161
H 0.000000 -0.000089 -2.948284
H -0.888551 -0.513060 -1.494685
H 0.888551 -0.513060 -1.494685
H 0.000000 1.026339 -1.494868
}
set basis 6-31g*
set cfour_SCF_CONV=12
set rms_force_g_convergence 6
set geom_maxiter 3
set mp2_type conv
set scf_type pk
activate(watdim)
try:
optimize('c4-mp2')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
activate(methdim)
try:
optimize('c4-mp2')
except psi4.ConvergenceError:
pass
opt_clean()