Palavra-chave: GENERATOR COORDINATE METHOD

INTEGRAL DISCRETIZATION GEOMETRIC BASIS SETS MOLECULAR PROPERTIES LINEAR COMBINATION OF ATOMIC ORBITALS ADSORPTION C6H6BR- BASIS SET SLATER TYPE FUNCTIONS STRUCTURAL PROPERTIES TELURIUM COMPOUNDS GEOMETRICAL PARAMETERS ANIONS BASIS SETS PSEUDOPOTENTIAL EVEN TEMPERED BASIS SET BASIS FUNCTIONS ELECTRONIC PROPERTIES GAUSSIAN BASIS SET VIBRATIONAL FREQUENCIES GRIFFIN-HILL-WHEELER-HARTREE-FOCK THEORETICAL CALCULATIONS HYDROGEN BRIDGE MOLYBDENUM OXO-DIPEROXO COMPOUNDS GAUSSIAN BASIS SETS SOLID SYSTEMS POLARIZATION FUNCTIONS MP2 Q-EXPONENTIALS VALENCE BASIS SET HCN DIMER HELLMANN-FEYNMAN THEOREM VAN DER WAALS BASIS SET DESIGN OPTIMIZATION HARTREE-FOCK LIMIT CLOSED-SHELL ATOMS GAS PHASE SOLVATATION UNIVERSAL BASIS SET AB INITIO AB INITIO CALCULATIONS PROTON AFFINITY DISCRETIZATION ISOMERIC IONS EFFECTIVE CORE POTENTIAL SIMPLEX BASIS FUNCTION STO POLYNOMIAL EXPANSION AB INITIO CALCULATION