𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Construction of the hamiltonian matrix in large configuration interaction calculations

✍ Scribed by M Yoshimine


Book ID
107788446
Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
376 KB
Volume
11
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Application of perturbation theory in la
✍ P.J. Fortune; Bruce J. Rosenberg πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 513 KB

## 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

Large-scale configuration interaction ca
✍ P.J. Hay; I. Shavitt πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 365 KB

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

Reducing I/O costs for the eigenvalue pr
✍ Ron Shepard; Isaiah Shavitt; Hans Lischka πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 78 KB

## Abstract Several aspects of the matrix diagonalization method used for CI calculations in the COLUMBUS Program System are discussed, including a linear basis‐contraction algorithm and the use of a nonorthogonal expansion basis. Both of these features significantly reduce the I/O requirements dur

Invariance properties of the moments of
✍ Geerd H.F. Diercksen; Jacek Karwowski πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 530 KB

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