## Ray!aigh-Schrijdinger Perturbation theory has been applied through fifth order in the energy, to the problem of estimating the rodts of the secular equation in large configuration interaction calculations. The NO:, 03 and Hz0 molecules are used as test uses, wit% accuracy as good as O.Gl eV, wi
Construction of the hamiltonian matrix in large configuration interaction calculations
β Scribed by M Yoshimine
- Book ID
- 107788446
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 376 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0021-9991
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π SIMILAR VOLUMES
Ab initio extcnsivc configuration interaction calculations were wrried out on the n-electron stsies of benzene. Among the three = -+ T;\*(elg+ e,,) sinplet states, 'BzU(SI). 'B1,(SI), and 'El, (S ), the TY\* orbital WZF found tc 3 b2 valence-like in S, and Sz, but diffuse in S3. All three correspon
## Abstract Several aspects of the matrix diagonalization method used for CI calculations in the COLUMBUS Program System are discussed, including a linear basisβcontraction algorithm and the use of a nonorthogonal expansion basis. Both of these features significantly reduce the I/O requirements dur
An invariance of the spectrum of a full configuration interaction (CI) matrix with respect to unitary transformations of the orbital basis set is frequently used as a test of the correctness of CI programs. In this paper we argue that using instead the invariance properties of the first two moments