General atomic and molecular electronic structure system
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Summary
A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
- Type
- article
- Published
- 1993-11-01
- Cited by
- 17,319
- References
- 129
- OpenAlex
- https://openalex.org/W2022950330
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:3358041
Keywords
Computer science, Ab initio, Electronic structure, Workstation, Sophistication
References
- Ab initio prediction of vibrational spectra: a database approach
- Self‐Consistent Orbitals for Radicals
- A General SCF Theory
- A program system for ab initio MO calculations on vector and parallel processing machines. II : SCF closed-shell and open-shell iterations
- Orbital Interactions in Chemistry
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
- Roothaan-Hartree-Fock atomic wavefunctions
- On the use of corresponding orbitals in the calculation of nonorthogonal transition moments
- A program system for ab initio MO calculations on vector and parallel processing machines III. Integral reordering and four-index transformation
- Improved SCF convergence acceleration
- Transition Metal Imido Complexes
- An unconventional scf method for calculations on large molecules
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
- A comparative study of the bonding in heteroatom analogues of benzene
- From Force Fields to Dynamics: Classical and Quantal Paths
- Regiocontrol by Remote Substituents. An Enantioselective Total Synthesis of Frenolicin B via a Highly Regioselective Diels-Alder Reaction
- Counterintuitive Orbital Mixing in Semiempirical and ab Initio Molecular Orbital Calculations
- Ab initio effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons
- An Extended Hückel Theory. I. Hydrocarbons
- Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy
Cited by
- Auxin activity and molecular structure of 2-alkylindole-3-acetic acids
- Automatic energy saving schemes for parallel applications
- Speed and accuracy: Having your cake and eating it too
- Polyconjugated Silicon Polymers
- Calculation of the separation of CH2 and the ground state potential curve of Be2 utilizing the generalized Bloch equation
- Catalytic mechanism of aldose reductase studied by the combined potentials of quantum mechanics and molecular mechanics.
- Molecular modeling of drug-DNA complexes: an update.
- Anharmonicity in anisotropic displacement parameters
- Conformation-family Monte Carlo: A new method for crystal structure prediction
- Enantioselective chromatography of alkyl derivatives of 5-ethyl-5-phenyl-2-thiobarbituric acid studied by semiempirical AM1 method.
- Benzene-derived N2-(4-hydroxyphenyl)-deoxyguanosine adduct: UvrABC incision and its conformation in DNA.
- Response calculations of electronic and vibrational transitions in molecular oxygen induced by interaction with noble gases.
- Vibrational properties of the free and adsorbed acridone.
- A Watersoluble Sulfonatomethylated Calix[4]resorcinarene as Artificial Receptor of Metal Complexes
- A Hartree–Fock Calculation of the Geometry and Electronic Structure of an Al42Mn12Cluster
- Ab initio study of the S(N)2 and E2 mechanisms in the reaction between the cyanide ion and ethyl chloride in dimethyl sulfoxide solution.
- Basis set convergence studies of Hartree-Fock calculations of molecular properties within the resolution of the identity approximation.
- Experimental and theoretical study of 2,5-diaryloxazoles whose aryl are para-substituted phenyl groups.
- A practical overview of quantitative structure-activity relationship
- Probing the nature of hydrogen bonds in DNA base pairs
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