Extension of the PS-GVB electronic struc
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Mainz, Daniel T.; Klicic, Jasna J.; Friesner, Richard A.; Langlois, Jean-Marc; P
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Article
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1997
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John Wiley and Sons
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English
⚖ 173 KB
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We have developed a parameterization enabling ab initio electronic structure calculation via the PS-GVB program on transition-metalcontaining systems using two standard effective core potential basis sets. Results are compared with Gaussian-92 for a wide range of complexes, and superior performance