A progress report on the status of the COLUMBUS MRCI program system
暂无分享,去创建一个
Russell M. Pitzer | Donald C. Comeau | Isaiah Shavitt | Hans Lischka | Ron Shepard | Melanie J. M. Pepper | F. B. Brown | Reinhart Ahlrichs | Franklin B. Brown | Donald C. Comeau | Melanie Jane Miller Pepper | Peter G. Szalay | Jian-guo Zhao | I. Shavitt | H. Lischka | R. Shepard | R. Ahlrichs | P. Szalay | R. Pitzer | Jian-guo Zhao | P. G. Szalay
[1] Brian T. Smith. A review and analysis of Fortran 8x , 1988, SGNM.
[2] Robert J. Gdanitz,et al. The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) , 1988 .
[3] Distribution of mathematical software via electronic mail , 1987, CACM.
[4] Peter R. Taylor,et al. General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms , 1987 .
[5] F. B. Brown,et al. Configuration selection and extrapolation in multireference configuration interaction calculations: The (H2)2 van der waals complex as a benchmark example , 1987 .
[6] Ron Shepard,et al. Geometrical energy derivative evaluation with MRCI wave functions , 1987 .
[7] K. P. Lawley,et al. Ab initio methods in quantum chemistry , 1987 .
[8] Poul Jørgensen,et al. Geometrical derivatives of energy surfaces and molecular properties , 1986 .
[9] R. Amos,et al. On the efficient evaluation of analytic energy gradients , 1985 .
[10] Hans Lischka,et al. Implementation of an electronic structure program system on the CYBER 205 , 1985 .
[11] Claus Ehrhardt,et al. The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional , 1985 .
[12] Henry F. Schaefer,et al. On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .
[13] I. Shavitt. The Treatment of Electron Correlation: Where do We Go from Here? , 1984 .
[14] Larry McMurchie,et al. CALCULATION OF INTEGRALS OVER AB INITIO PSEUDOPOTENTIALS , 1981 .
[15] Charles L. Lawson,et al. Basic Linear Algebra Subprograms for Fortran Usage , 1979, TOMS.
[16] Isaiah Shavitt. The utilization of abelian point group symmetry in the graphical unitary group approach to the calculation of correlated electronic wavefunctions , 1979 .
[17] M. Inokuti,et al. Radiological and Environmental Research Division annual report: Fundamental Molecular Physics and Chemistry, October 1977-September 1978. [Summary of research activities at Argonne National Laboratory] , 1978 .
[18] Isaiah Shavitt,et al. The Method of Configuration Interaction , 1977 .
[19] Russell M. Pitzer,et al. An SCF method for hole states , 1976 .
[20] Michel Dupuis,et al. Evaluation of molecular integrals over Gaussian basis functions , 1976 .
[21] R. Raffenetti,et al. General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation , 1973 .
[22] R. Pitzer. Contribution of atomic orbital integrals to symmetry orbital integrals , 1973 .