Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.465461· OSTI ID:1508037
; ;
Using correlation consistent basis sets from double through quintuple zeta quality, potential energy functions have been calculated for the electronic ground states of the first row homonuclear diatomic molecules B2, C2, N2, O2, and F2 using single and double excitation configuration interaction (HF+1+2, GVB+1+2, and CAS+1+2) wave functions. Spectroscopic constants have been calculated for each species and compared to experiment. The dependence of the calculated spectroscopic constants on systematic extensions of the one-particle basis set are, in general, found to be very regular. By fitting the directly calculated values with a simple exponential function, accurate estimates of the complete basis set (CBS) limit for Ee, De, and re have been obtained for each level of theory. The estimated CBS limits are compared to the available experimental results, and the intrinsic errors associated with each theoretical method are discussed. In addition, the accuracy of the internally contracted CAS+1+2 method is compared to conventional uncontracted calculations using large basis sets. For B2, a full CI calculation have been carried out for De with the correlation consistent double zeta basis set and is compared to the CAS+1+2 method using both a supermolecule and separated atom approach for the dissociated limit.
Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1508037
Report Number(s):
PNL-SA-22800
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 99; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English

References (42)

A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations journal January 1991
Singlet and triplet energy surfaces of NiH 2 journal May 1983
Hydrogen bonding: Methodology and applications to complexes of HF and HCl with HCN and CH3CN journal March 1992
Accurate ab initio calculations for the ground states of N2, O2 and F2 journal April 1987
On the performance of large Gaussian basis sets for the computation of total atomization energies journal October 1992
Coupled‐cluster calculations on the C 2 molecule and the C + 2 and C − 2 molecular ions journal April 1992
Computed self‐consistent field and singles and doubles configuration interaction spectroscopic data and dissociation energies for the diatomics B 2 , C 2 , N 2 , O 2 , F 2 , CN, CP, CS, PN, SiC, SiN, SiO, SiP, and their ions journal December 1992
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal January 1993
The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F 2 journal February 1985
Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene journal November 1979
Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides journal August 1993
An efficient internally contracted multiconfiguration–reference configuration interaction method journal November 1988
Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy journal January 1993
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem journal November 1979
A coupled‐cluster study of inversion symmetry breaking in the F + 2 molecular ion journal November 1991
Full CI benchmark calculations on N 2 , NO, and O 2 : A comparison of methods for describing multiple bonds journal May 1987
Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides journal August 1993
Accurate Quantum Chemical Calculations book January 1990
Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets journal March 1993
Theoretical characterization of tetrahedral N 4 journal January 1991
A new determinant-based full configuration interaction method journal November 1984
Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N 2 journal January 1991
Matrix-Formulated Direct Multiconfiguration Self-Consistent Field and Multiconfiguration Reference Configuration-Interaction Methods book January 2007
A progress report on the status of the COLUMBUSMRCI program system journal March 1988
Configuration interaction calculations on the nitrogen molecule journal January 1974
An efficient second-order MC SCF method for long configuration expansions journal April 1985
A second order multiconfiguration SCF procedure with optimum convergence journal June 1985
An extended-valence MC SCF procedure: determination of the dissociation energies of C2, N2, O2, and F2 journal August 1987
Theoretical study of the spectroscopy of B 2 journal October 1991
The self‐consistent electron pairs method for multiconfiguration reference state functions journal March 1982
A b i n i t i o calculations on C 2 , Si 2 , and SiC journal September 1987
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
The Energy Levels of a Rotating Vibrator journal September 1932
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations journal April 1988
Application of systematic sequences of wave functions to the water dimer journal April 1992
Natural orbitals from single and double excitation configuration interaction wave functions: their use in second‐order configuration interaction and wave functions incorporating limited triple and quadruple excitations journal May 1992
The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2 journal September 1985
A determinant based full configuration interaction program journal April 1989
Stabilities of hydrocarbons and carbocations. 1. A comparison of augmented 6-31G, 6-311G, and correlation consistent basis sets journal February 1992
General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation journal May 1973
Theoretical study of the low‐lying bound states of O 2 journal December 1991

Similar Records

Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics
Journal Article · Tue Dec 14 23:00:00 EST 1993 · Journal of Chemical Physics; (United States) · OSTI ID:5798718
Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides
Journal Article · Sun Aug 01 00:00:00 EDT 1993 · Journal of Chemical Physics; (United States) · OSTI ID:6235282
Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides
Journal Article · Sun Aug 01 00:00:00 EDT 1993 · Journal of Chemical Physics; (United States) · OSTI ID:6368886

Related Subjects