Update 02-h2o_geomopt.py (pyscf#185)

bytedance · Jul 23, 2024 · fcda828 · fcda828
1 parent aa643b9
commit fcda828
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/examples/02-h2o_geomopt.py b/examples/02-h2o_geomopt.py
@@ -29,7 +29,7 @@
 '''
 
 mol = pyscf.M(atom=atom, basis='def2-tzvpp')
-mf_GPU = rks.RKS(mol, xc='b3lyp', disp='d3bj').density_fit()
+mf_GPU = rks.RKS(mol, xc='b3lyp').density_fit()
 mf_GPU.disp = 'd3bj'
 mf_GPU.grids.level = 3
 mf_GPU.conv_tol = 1e-10