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Electronic Structure and Properties of Transition Metal Compounds (Introduction to the Theory) || Subject Index

✍ Scribed by Bersuker, Isaac B.


Publisher
John Wiley & Sons, Inc.
Year
2010
Weight
440 KB
Category
Article
ISBN
0470180234

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Extension of the PS-GVB electronic struc
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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