Gaussian-transform method for molecular integrals. II. Evaluation of molecular properties
- C.W. Kern
- M. Karplus
- 2004
- The Journal of Chemical Physics
Paper
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954 results at The Journal of Chemical Physics
Algorithm for diagonalization of large matrices
- R.K. Nesbet
- 2004
- The Journal of Chemical Physics
PaperStudy of the electronic structure of molecules. VII. Inner and outer complex in the NH4Cl formation from NH3 and HCl
- Enrico Clementi
- J.N. Gayles
- 2004
- The Journal of Chemical Physics
PaperStudy of the electronic structure of molecules. VI. Charge-transfer mechanism for the NH3+HCl⇄NH4Cl reaction
- Enrico Clementi
- 2004
- The Journal of Chemical Physics
PaperStudy of the electronic structure of molecules. V. All-electron SCF wavefunction for the ground state of pyrazine
- Enrico Clementi
- 2004
- The Journal of Chemical Physics
PaperTheory of molecular polarizabilities
- A.D. McLean
- M. Yoshimine
- 2004
- The Journal of Chemical Physics
PaperStudy of the electronic structure of molecules. VIII. All-electron SCF wavefunctions for pyridine positive ion, 2A2
- Enrico Clementi
- 2004
- The Journal of Chemical Physics
PaperSingle-center wavefunctions for H3+ and H3
- J.P. Considine
- E.F. Hayes
- 2004
- The Journal of Chemical Physics
PaperMatrix elements of z/r3 and (3z2-r 2)/r5 in a slater basis for linear systems
- A.D. McLean
- M. Yoshimine
- 2004
- The Journal of Chemical Physics
PaperComparison of valence-bond and molecular-orbital results for some ion-radicals
- Thomas H. Brown
- Martin Karplus
- 2004
- The Journal of Chemical Physics
Paper