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A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms
The major source of error in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. An open-shell complete basis set (CBS) model chemistry, based on the unr...
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Theoretical study of the excited states of the Kr<sup>*</sup><sub>2</sub> excimer: Potential curves including ab initio spin–orbit coupling
The potential energy curves for all the adiabatic states dissociating into Kr+Kr, Kr+Kr*(5s,5s), Kr+Kr*(5p), and some higher states are calculated using multireference perturbative CI algorithms (CIP...

A complete basis set model chemistry. III. The complete basis set-quadratic configuration interaction family of methods

J. Chem. Phys. 94, 6091 (1991); doi:10.1063/1.460448

Issue Date: 1 May 1991

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G. A. Petersson and Thomas G. Tensfeldt
Hall–Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06457

J. A. Montgomery, Jr.
United Technologies Research Center, East Hartford, Connecticut 06108
The major source of error in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. A family of complete basis set (CBS) quadratic CI (QCI) model chemistries is defined to include corrections for basis set truncation errors. These models use basis sets ranging from the small 6-31 G°° double zeta plus polarization (DZ+P) size basis set to the very large (14s9p4d2f,6s3p1d)/[6s6p3d2f,4s2p1d] atomic pair natural orbital basis set. When the calculated energies are compared with the experimental energies of the first-row atoms and ions and the first-row diatomics and hydrides H2, LiH, Li2, CH4, NH3, H2O, HF, LiF, N2, CO, NO, O2, and F2, two very promising new model chemistries emerge. The first is of comparable accuracy, but more than ten times the speed of the G1 model of Pople and co-workers. The second is less than one-tenth the speed of the G1 model, but reduces the root-mean-square (rms) errors in ionization potentials (IPs), electron affinities (EAs), and D0's to 0.033 and 0.013 eV, and 0.53 kcal/mol per bond, respectively. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 14 September 1990; accepted 14 January 1991
Permalink: http://link.aip.org/link/?JCPSA6/94/6091/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1990-91

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0021-9606 (print)   1089-7690 (online)
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