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【求助】文献中DMol计算参数如何设置 已有1人参与
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文献中关于计算的部分写的方法是： The theoretical simulation was performed by using density functional theory (34) provided by the DMol3 code. The Perdew and Wang parametrization (35) of the local exchange-correlation energy was applied in the local spin density approximation (LSDA) to describe exchange and correlation. The all-electron spin-unrestricted Kohn-Sham wave functions were expanded in a local atomic orbital basis. In the double-numerical basis set, the valence s and p orbitals were represented by two basis functions and the d type wave function on each atom was used to describe polarization. All calculations were all-electron ones and performed with the Extra-Fine mesh. A self-consistent field procedure was performed with a convergence criterion of 10-5 au on the energy and electron density. (34) Zhang, R. Q.; Wong, N. B.; Lee, S. T.; Zhu, R. S.; Han, K. L. Chem. Phys. Lett. 2000, 319, 213. (35) Perdew, J. P.; Wang, Y. Phys. ReV. B 1992, 45, 13244. 我想计算氢键，但是很多参数不知道该如何设置，求高人指点，拜谢 Task (Energy/Geometry Optimization/Dynamics/TS Search/TS Optimization/TS Confirmation), functional (LDA~PWC/VWN, GGA~PW91/BP/PBE/BLYP/BOP/VWN-BP/RPBE/HCTH), Basis set (MIN/DN/DND/DNP/TNP) 其他还有什么需要注意的参数设置地方还请各位不吝赐教，拜谢 |
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7楼2010-10-27 20:12:16
xiaocuicui(金币+20):谢谢解答:) 2010-10-27 17:22:23
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The theoretical simulation was performed by using density functional theory (34) provided by the DMol3 code. use Dmol3 in MS The Perdew and Wang parametrization (35) of the local exchange-correlation energy was applied in the local spin density approximation (LSDA) to describe exchange and correlation. Functional :GGA;PW91The all-electron spin-unrestricted Kohn-Sham wave functions were expanded in a local atomic orbital basis. Spin unrestrictedIn the double-numerical basis set, the valence s and p orbitals were represented by two basis functions and the d type wave function on each atom was used to describe polarization. Basis set: DNDAll calculations were all-electron ones Core treatment: All Electron and performed with the Extra-Fine mesh. A self-consistent field procedure was performed with a convergence criterion of 10-5 au on the energy and electron density.SCF:1,0e-5 [ Last edited by luoqiquan on 2010-10-27 at 16:00 ] |
2楼2010-10-27 15:58:01
前后有区别
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[quote]The theoretical simulation was performed by using density functional theory (34) provided by the DMol3 code. use Dmol3 in MS The Perdew and Wang parametrization (35) of the local exchange-correlation energy was applied in the local spin density approximation (LSDA) to describe exchange and correlation. Functional :GGA;PW91The all-electron spin-unrestricted Kohn-Sham wave functions were expanded in a local atomic orbital basis. Spin unrestrictedIn the double-numerical basis set, the valence s and p orbitals were represented by two basis functions and the d type wave function on each atom was used to describe polarization. Basis set: DNDAll calculations were all-electron ones Core treatment: All Electron and performed with the Extra-Fine mesh. A self-consistent field procedure was performed with a convergence criterion of 10-5 au on the energy and electron density.SCF:1,0e-5 [ Last edited by luoqiquan on 2010-10-27 at 16:00 ] 本文来自: 小木虫论坛 http://muchong.com/bbs/viewthread.php?tid=2511198 在您之前的回答中，你说 task:Geometry Optimization(should be) functional: GGA PW91 spin unerstricted baise: DNP (Double numerical plus polarization) core treatment:all electron please have a look at the help file of the Dmol3 本文来自: 小木虫论坛 http://muchong.com/bbs/viewthread.php?tid=2346917 其中baise是DNP但是现在说的是DND应该是哪个呢，还是关系不大？ 我不是做计算的，只是自己工作中有需要算个氢键的键能  |
3楼2010-10-27 17:13:54
还有一个疑问
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参照你所给的参数，计算结果中显示的参考文献是： Density Functional Theory Electronic Structure Program Copyright (c) 2008, Accelrys Inc. All rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. 所以，是不是哪里出问题了啊？ |
4楼2010-10-27 17:21:22