Palavra-chave: GENERATOR COORDINATE METHOD

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