Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Artigo
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Energy-adjusted pseudopotentials for the rare earth elementsDOLG, M ; STOLL, H ; SAVIN, A ; PREUSS, HTheoretica Chimica Acta, 1989-05, Vol.75 (3), p.173-194 [Periódico revisado por pares]Heidelberg: SpringerTexto completo disponível |
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2 |
Material Type: Artigo
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A TEST OF THE HIRSHFELD DEFINITION OF ATOMIC CHARGES AND MOMENTSDAVIDSON, ER ; CHAKRAVORTY, STheoretica Chimica Acta, 1992-09, Vol.83 (5-6), p.319-330 [Periódico revisado por pares]NEW YORK: Springer NatureTexto completo disponível |
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3 |
Material Type: Artigo
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Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equationsKUCHARSKI, S. A ; BARTLETT, R. JTheoretica Chimica Acta, 1991-10, Vol.80 (4-5), p.387-405 [Periódico revisado por pares]Heidelberg: SpringerTexto completo disponível |
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4 |
Material Type: Artigo
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EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS AND PRELIMINARY NUMERICAL RESULTSTHIEL, W ; VOITYUK, AATheoretica chimica acta, 1992-11, Vol.81 (6), p.391-404 [Periódico revisado por pares]NEW YORK: Springer NatureSem texto completo |
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5 |
Material Type: Artigo
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INTERNALLY CONTRACTED MULTICONFIGURATION-REFERENCE CONFIGURATION-INTERACTION CALCULATIONS FOR EXCITED-STATESKNOWLES, PJ ; WERNER, HJTheoretica Chimica Acta, 1992-10, Vol.84 (1-2), p.95-103 [Periódico revisado por pares]NEW YORK: Springer NatureTexto completo disponível |
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6 |
Material Type: Artigo
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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. II : Second row atomsWIDMARK, P.-O ; JOAKIM, B ; PERSSON ; ROOS, B. OTheoretica Chimica Acta, 1991-11, Vol.79 (6), p.419-432 [Periódico revisado por pares]Heidelberg: SpringerTexto completo disponível |
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7 |
Material Type: Artigo
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A QUASI-NEWTON ALGORITHM FOR 1ST-ORDER SADDLE-POINT LOCATIONCULOT, P ; DIVE, G ; NGUYEN, VH ; GHUYSEN, JMTheoretica Chimica Acta, 1992-05, Vol.82 (3-4), p.189-205 [Periódico revisado por pares]NEW YORK: Springer NatureTexto completo disponível |
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8 |
Material Type: Artigo
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Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. II : Second-row atoms : Si through ClSADLEJ, A. JTheoretica Chimica Acta, 1991-03, Vol.79 (2), p.123-140 [Periódico revisado por pares]Heidelberg: SpringerTexto completo disponível |
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9 |
Material Type: Artigo
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DIRECT COMPUTATION OF 2ND-ORDER SCF PROPERTIES OF LARGE MOLECULES ON WORKSTATION COMPUTERS WITH AN APPLICATION TO LARGE CARBON CLUSTERSHASER, M ; AHLRICHS, R ; BARON, HP ; WEIS, P ; HORN, HTheoretica Chimica Acta, 1992-09, Vol.83 (5-6), p.455-470 [Periódico revisado por pares]NEW YORK: Springer NatureTexto completo disponível |
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10 |
Material Type: Artigo
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Chemical valence from the two-particle density matrixNALEWAJSKI, R. F ; KÖSTER, A. M ; JUG, KTheoretica Chimica Acta, 1993-06, Vol.85 (6), p.463-484 [Periódico revisado por pares]Heidelberg: SpringerTexto completo disponível |