【摘 要】
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Quantum chemistry allows for highly accurate calculations of almost any molecular system; however, the obtained wave function expansions are complex and oft
【机 构】
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Institut für Theoretische Chemie, Universit(a)t Stuttgart, Germany
【出 处】
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International Conference on Theoretical and High Performance
论文部分内容阅读
Quantum chemistry allows for highly accurate calculations of almost any molecular system; however, the obtained wave function expansions are complex and often hard to interpret directly.This difficulty is partly caused by the large basis sets employed, since they have little correspondence to the classical atomic orbitals (e.g., 1 s-2pz for carbon), on which most of chemical thinking is based.To alleviate this situation, we here present a new, exceptionally simple, and essentially non-empirical construction of a so-called intrinsic minimal basis set (IMB), and demonstrate its usefulness in the qualitative analysis of quantitative wave functions.
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