Comparison of the SCP-NDDO binding energies and dipole moments to the training set reference values. The 76 cluster binding energies are plotted in (A) relative to the MP2/CBS estimates of the water clusters ( and 8) and the scaled MP2/aug-cc-pVTZ water dimer MEPs. The 24 dipole moments are plotted in (B) relative to the MP2/aug-cc-pVTZ results for the water monomer and the water dimer MEP.
SCP-NDDO and reference water dimer MEPs for the constrained , , , and geometries in kcal/mol for scaled MP2/aug-cc-pVTZ reference values (◻) and SCP-NDDO evaluated points (◆).
Dependence of intramolecular monomer vibrations as a function of cluster size (. MP2/aug-cc-pVTZ (◻), PM3 (○), and SCP-NDDO (◆) evaluated harmonic frequencies in are plotted for (A) the bend and (B) both symmetric and asymmetric stretches.
Monomer shifted OH bond and HOH bend angle as a function of cluster size . MP2/aug-cc-pVTZ (◻), PM3 (○), and SCP-NDDO (◆) values are plotted for monomer shifted (A) HOH angles in deg and (B) OH bond lengths in Å.
Predicted cluster binding energy per water molecule. Evaluated binding energies in kcal/mol for TIP4P (△), TTM2-R (◻), PM3 (○), and SCP-NDDO (◆) models are plotted relative to the water cluster size.
Final weights used in the SCP-NDDO parametrization.
PM3 and SCP-NDDO atomic parameters.
Water monomer molecular properties for MNDO, AM1, PM3, PDDG/PM3, and SCP-NDDO methods.
PM3, PDDG/PM3, PM3-PIF, and SCP-NDDO water cluster binding energies for . All energies are given in units of kcal/mol.
Average bond distance in cyclic water clusters for PM3, PDDG/PM3, PM3-PIF, and SCP-NDDO methods. All values are given in units of Å.
Binding energies for water clusters for the TIP4P, ASP-W4, TTM2-R, TTM2-F, PM3, and SCP-NDDO methods. All energies are given in units of kcal/mol.
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