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[交流] 【求助】请教大家：计算铜配合物用什么基组？

各位虫友好：
我现在计算一个含铜元素的配位化合物，分子中还有C,N,O,Cl,H元素。用什么基组比较好呢？
我用LANL2DZ算了一下，不是很好。
请大家赐教！谢谢！1

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1楼 2009-06-10 21:05:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+5,VIP+0):谢谢 6-12 21:43

Thomas R. Cundari的《Computational organometallic chemistry》里对赝势与过渡金属有如下的描述，可供参考：

An important theoretical aspect for calculating TM compounds concerns
the effect of relativity. It is well known that relativistic effects must be considered in the calculation in order to obtain reliable geometries and energies of 2nd- and 3rd-TM-row molecules (43). Elements of the first TM row are little influenced by relativity, except for copper (43,44). The most convenient way to include relativistic effects in the calculations is the use of quasi-relativistic ECPs or AIMPs. The techniques of relativistic ECPs for molecules containing transition metals and other heavy atoms have recently been reviewed (45).

下面是相关参考文献：
43. (a) P Pyykko¨. Chem Rev 88:563–594, 1988. (b) J Almlo¨f, O Gropen. Rev Comput Chem 8:203–244, 1996. (c) P Schwerdtfeger, M Seth. In: PvR Schleyer, NL Allinger, T Clark, PA Kollman, HF Schaefer III, PR Scheiner (eds.). Encyclopedia of Computational Chemistry. Vol. 4. Chichester, UK: Wiley-VCH, 1998, pp 2480–2499.
44. (a) LA Barnes, M Rosi, CW Bauschlicher. J Chem Phys 93:609–624, 1990. (b) I Antes, G Frenking. Organometallics 14:4263–4268, 1995.
45. K Balasubramanian. In: PvR Schleyer, NL Allinger, T Clark, PA Kollman, HF Schaefer III, PR Scheiner (eds.). Encyclopedia of Computational Chemistry. Vol. 4. Chichester, UK: Wiley-VCH, 1998, pp 2471–2480.