Abstract

A general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries. Ab initio molecular orbital theory is used to calculate electronic energies by a composite method, utilizing large basis sets (including diffuse-sp, double-d and f-polarization functions) and treating electron correlation by Mo/ller–Plesset perturbation theory and by quadratic configuration interaction. The theory is also used to compute zero-point vibrational energy corrections. Total atomization energies for a set of 31 molecules are found to agree with experimental thermochemical data to an accuracy greater than 2 kcal mol−1 in most cases. Similar agreement is achieved for ionization energies, electron and proton affinities. Residual errors are assessed for the total energies of neutral atoms.

Keywords

GaussianPerturbation theory (quantum mechanics)Ionization energyElectronic correlationAtomic physicsAb initioBasis setQuadratic equationIonizationChemistryElectronMoleculeGaussian orbitalComputationPhysicsComputational chemistryQuantum mechanicsMathematicsIon

Affiliated Institutions

Related Publications

Publication Info

Year
1989
Type
article
Volume
90
Issue
10
Pages
5622-5629
Citations
1497
Access
Closed

External Links

View on DOI.org

Social Impact

Altmetric
PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

1497
OpenAlex

Cite This

John A. Pople, Martin Head‐Gordon, Douglas J. Fox et al. (1989). Gaussian-1 theory: A general procedure for prediction of molecular energies. The Journal of Chemical Physics , 90 (10) , 5622-5629. https://doi.org/10.1063/1.456415

Identifiers

DOI
10.1063/1.456415