R
Rolf Seeger
Researcher at Carnegie Mellon University
Publications - 18
Citations - 16864
Rolf Seeger is an academic researcher from Carnegie Mellon University. The author has contributed to research in topics: Hartree–Fock method & Ab initio. The author has an hindex of 12, co-authored 18 publications receiving 15207 citations.
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
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Theoretical models incorporating electron correlation
TL;DR: In this paper, the perturbation approach originally introduced by Moller and Plesset, terminated at finite order, is compared from the point of view of requirements for theoretical chemical models.
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Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory
Rolf Seeger,John A. Pople +1 more
TL;DR: In this article, the authors classified and discussed the constraints that may be applied to spin orbitals used in Hartree-Fock theory and described a general technique for further energy minimization following detection of an instability.
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Stabilization of planar tetracoordinate carbon
John B. Collins,James D. Dill,Eluvathingal D. Jemmis,Yitzhak Apeloig,Paul v. R. Schleyer,Rolf Seeger,John A. Pople +6 more
TL;DR: In this paper, the energies of planar vs. tetrahedral geometries of tetracoordinate organic molecules have been surveyed by ab ini- tio molecular orbital calculations and electropositive substituents, especially lithium, are particularly effective in stabilizing the planar arrangements selectively.
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Variational configuration interaction methods and comparison with perturbation theory
TL;DR: In this article, a configuration interaction (Cl) procedure which includes all single and double substitutions from an unrestricted Hartree-Fock single determinant is described, with the feature that Moller-Plesset perturbation results to second and third order are obtained in the first Cl iterative cycle.