Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4

摘要: Extensive SCF LCAO MO calculations utilizing comparable Gaussian basis sets for OH−, H2O, NH3, and CH4 give energies of −75.377, −76.034, −56.201, −40.198 a.u., respectively. An ad hominem assumption an error 0.03 a.u. due to incomplete set in each calculation leads estimates −75.41, −76.06, −56.23, −40.23 respectively, the Hartree—Fock limits, −0.39, −0.38, −0.33, −0.28 correlation these molecules. Details use linear combinations functions as bases molecular are presented. The results show that considerable computation time can be saved with little sacrifice accuracy well‐chosen combinations.