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shenhai1315木虫 (正式写手)
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[交流]
【求助】有使用MPWB1K方法计算的吗
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我最近使用MPWB1K方法计算怎么不能读入数据 #t MPWB1K/6-31g* opt=(nolinear,tight,maxcyc=200) freq=noraman 有问题吗，难道MPWB1K不能这么写，麻烦各位了 |
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yjcmwgk
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2楼2009-06-24 18:21:51
yjcmwgk
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yuhuobuku(金币+2,VIP+0):谢谢交流 6-24 21:46
小木虫(金币+0.5):给个红包，谢谢回帖交流
yuhuobuku(金币+2,VIP+0):谢谢交流 6-24 21:46
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#mpwb95/6-31+G(d,p) iop(3/76=0560004400) 你是不是觉得我敲错了？我没敲错，MPWB1K/6-31+G(d,p)的输入过程就是这样的 参见http://comp.chem.umn.edu/info/DFT.htm#mpwb1k_and_mpw1b95这个网页中小标题为“MPWB1K and MPW1B95”的那一节 |
3楼2009-06-24 19:01:45
yjcmwgk
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yuhuobuku(金币+2,VIP+0):谢谢交流 6-24 21:46
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yuhuobuku(金币+2,VIP+0):谢谢交流 6-24 21:46
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以下引自Chemical Physics Letters，Volume 439, Issues 1-3, 4 May 2007, Pages 35-39 We used the MPWB1K hybrid meta density functional that was developed by Truhlar and Zhao [10]. The keywords to run MPWB1K with Gaussian 03 are: mpwb95/basis set IOp(3/76 = 0560004400). This functional is based on the modified Perdew–Wang 1991 exchange functional [14] and Becke’s 1995 meta correlation functional [15], where meta means that it depends on kinetic energy density as well as the density and the gradient of density. Comparing MPWB1K to popular functional B3LYP, it is notable that it includes a large proportion of the HF exchange functional. In the case of stacking interactions we tested MPWB1K with several basis sets ranging from 6-31G** to 6-311++G(2d, 2p). The calculation with the large basis set is very important and interesting in order to judge the credibility of the medium basis set used in the Truhlar’s papers [11] and [12]. By contrast, in the case of hydrogen bonding interactions we used the 6-31++G**, since we demonstrated recently that this basis set is sufficient to predict accurately the main characteristics properties of H-bond interactions [16]. We were also able to compare our results to those obtained recently on the same systems. All calculations were performed using Gaussian 03 [17] Gaussian 03, Revision B.04. Gaussian, Inc. Pittsburgh PA, 2003.[17]. |
4楼2009-06-24 19:09:41