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  1. No Access

    Article

    Extension of the platform of applicability of the SM5.42R universal solvation model

    We present eight new parameterizations of the SM5.42R solvation model: in particular we present parameterizations for HF/MIDI!, HF/6-31G*, HF/6-31+G*, HF/cc-pVDZ, AM1, PM3, BPW91/MIDI!, and B3LYP/MIDI!. Two of t...

    Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Paul Winget… in Theoretical Chemistry Accounts (1999)

  2. No Access

    Article

    MIDI! basis set for silicon, bromine, and iodine

    The MIDI! basis set is extended to three new atoms: silicon, bromine, and iodine. The basis functions for these heteroatoms are developed from the standard 3-21G basis set by adding one Gaussian-type d subshell t...

    Jiabo Li, Christopher J. Cramer, Donald G. Truhlar in Theoretical Chemistry Accounts (1998)

  3. No Access

    Article

    Graphical representation of a new algorithm for nonorthogonalab initio valence bond calculations

    A pictorial representation of the algorithm using successive expansion method for the nonorthogonal VB calculations is given. With the help of this representation and the graph analysis, the efficiency of this...

    Jiabo Li in Theoretica chimica acta (1996)

  4. No Access

    Article

    New algorithm for nonorthogonal ab initio valence bond calculations II: Subgraph-driven method

    The “permanent” method for nonorthogonal VB calculations is extensively developed, and the so-called “subgraph-driven” procedure is proposed. To achieve high efficiency, the summation of a huge number of perma...

    Jiabo Li in Journal of Mathematical Chemistry (1995)

  5. No Access

    Article

    New algorithm for nonorthogonalab initio valence-bond calculations

    A new algorithm for nonorthogonalab initio valence bond calculation has been deduced based on the left-coset decomposition of the symmetric groupS N . The strategy in the new ap...

    Jiabo Li, Wei Wu in Theoretica chimica acta (1994)