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Volumn 43, Issue 4, 2000, Pages 375-388

Effective scheme for selecting basis sets for ab initio calculations

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION; MATHEMATICAL PROGRAMMING; POLARIZATION; SENSITIVITY ANALYSIS; SET THEORY;

EID: 0034243197     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02969443     Document Type: Article
Times cited : (15)

References (12)
  • 5
    • 0347170005 scopus 로고
    • Self-consistent molecular orbital methods, XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules
    • Hehre, W. J., Ditchfield, R., Pople, J. A., Self-consistent molecular orbital methods, XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules, J. Chem. Phys., 1972, 56: 2257.
    • (1972) J. Chem. Phys. , vol.56 , pp. 2257
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
  • 6
    • 24244477327 scopus 로고
    • A Hartree-Fock study of the methyl anion and its inversion potential surface: Use of an augmented basis set for this species
    • Duke, A. J., A Hartree-Fock study of the methyl anion and its inversion potential surface: Use of an augmented basis set for this species, Chem. Phys. Lett., 1973, 21: 275.
    • (1973) Chem. Phys. Lett. , vol.21 , pp. 275
    • Duke, A.J.1
  • 7
    • 0001514067 scopus 로고
    • Efficient and accurate calculation of anion proton affinities
    • Chandrasekhar, J., Andrade, J. G., Schleyer, P. v. R., Efficient and accurate calculation of anion proton affinities, J. Am. Chem. Soc., 1981, 103:5609.
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 5609
    • Chandrasekhar, J.1    Andrade, J.G.2    Schleyer, P.V.R.3
  • 8
    • 0001422674 scopus 로고    scopus 로고
    • Ab initio calculations of hydrogen-bonded carboxylic acid cluster systems: Dimer evaporations
    • Zhang, R. Q., Lifshitz, C., Ab initio calculations of hydrogen-bonded carboxylic acid cluster systems: Dimer evaporations, J. Phys. Chem., 1996, 100: 960.
    • (1996) J. Phys. Chem. , vol.100 , pp. 960
    • Zhang, R.Q.1    Lifshitz, C.2
  • 10
    • 0343560759 scopus 로고
    • Accurate ab initio gradient calculation of the structures and conformations of some boric and fluoroboric acids. Basis-set effects on angles around oxygen
    • Boggs, J. E., Cordell, F. R., Accurate ab initio gradient calculation of the structures and conformations of some boric and fluoroboric acids. Basis-set effects on angles around oxygen, J. Mol. Struct. Theochem., 1981, 76: 329.
    • (1981) J. Mol. Struct. Theochem. , vol.76 , pp. 329
    • Boggs, J.E.1    Cordell, F.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.