| 查看: 673 | 回复: 2 | |||
[交流]
【求助】请问如何在优化分子时加入外电场 已有2人参与
|
|
想在优化分子时加入外电场进行计算，文献中提到“采用Gaussian98的密度泛函方法B3YLP方法在6一311++G(d，p)基组水平上全电子能量梯度优化计算了在不同外场下乙烯的分子构型" 请问这个外电场怎么设置？文献中使用的外电场为0.001a.u., 0.002a.u.为弱电场，0.01 a.u. 0.02 a.u.为强电场 |
回复此楼» 猜你喜欢
中科院西安光机所——促进学术交流，推动产学研融合，分享领域成果，加强校企合作。
已经有0人回复
-
分子动力学 Plumed教程求助
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有64人回复
-
研究生学术新锐奖｜宁波微纳材料研讨会参会通知
已经有2人回复
-
申请2027年材料/化学类博士
已经有6人回复
-
求相关合成条件
已经有12人回复
-
2027春季申博自荐
已经有6人回复
-
青基的材料青椒们，可以把硕士联培生送我这里，要研二男生
已经有63人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- 分子在表面优化时出错，请教各位
已经有7人回复
- ds中的分子优化
已经有5人回复
- 优化后分子构型完全转变，求教如何解决
已经有7人回复
- 请教一个分子优化的问题 四个判据
已经有7人回复
- VASP分子动力学优化的INCAR如下，怎么CONTCAR和POSCAR没有什么变化啊？
已经有13人回复
- 【求助】请问我优化好了一个分子之后该怎么改变它的坐标方向？
已经有5人回复
- 【求助】优化：怎样找到一个两个分子之间的相对位置
已经有26人回复
- 【求助】请教有关应用高斯软件优化分子结构时的问题
已经有6人回复
- 【求助】请问用什么软件模拟一个化合物并能优化构型计算出分子大小
已经有6人回复
- 【讨论】H-BEA分子筛优化后结果和文献不一样，是怎么回i事？高手指点一下
已经有4人回复
2楼2010-05-30 00:44:04
lb1586551
铜虫 (小有名气)
- 应助: 5 (幼儿园)
- 金币: 2289.5
- 散金: 3
- 红花: 1
- 帖子: 216
- 在线: 33.8小时
- 虫号: 641019
- 注册: 2008-10-30
- 性别: GG
- 专业: 化学环境污染与健康
hjsjs(金币+3): 2010-05-31 03:24:09
|
Field The Field keyword requests that a finite field be added to calculation. In Gaussian 03, the field can either involve electric multipoles (through hexadecapoles) or a Fermi contact term. Field requires a parameter in one of these two formats: M�N or F(M)N where M designates a multipole, and F(M) designates a Fermi contact perturbation for atom M (following the ordering in the molecule specification section of the input file). N*0.0001 specifies the magnitude of the field in atomic units in the first format, and specifies the magnitude of the Fermi contact perturbation in the second format. Thus, Field=X+10 applies an electric dipole field in the X direction of 0.001 au, while Field=XXYZ-20 applies the indicated hexadecapole field with magnitude 0.0020 au and direction opposite to the default (which is determined by the standard orientation). Similarly, Field=F(3)27 applies a perturbation of 0.0027 times the spin density on atom 3. Note that the coefficients are those of the Cartesian operator matrices; be careful of the choice of sign convention when interpreting the results. All parameters are in the input orientation. The field specification parameter may be placed among any other options as desired. Archiving is disabled when Field is specified. Read Reads the coefficients of 34 electric multipole components from the input stream in free format. OldRead Reads the coefficients of 35 electric multipole components from the input stream, in the old style format (including the monopole term): using format 3D20.10 (the first component is a charge). RWF Takes the 35 multipole components from the read-write file. ERWF Extracts only the three electric dipole field components from the read-write file. Checkpoint Reads the 35 multipole components from the checkpoint file. Chk is a synonym for Checkpoint. EChk Extracts only the three electric dipole field components from the checkpoint file. Single point energy, geometry optimizations, and Force and Scan calculations. LIMITATIONS Note that if symmetry is left on during a GVB calculation, the finite field will or will not lead to correct numerical derivatives, depending on whether the selected field breaks molecular symmetry. To be safe, use Guess=NoSymm whenever using Field with GVB. To perform geometry optimizations in the presence of an electric field, you must use Opt=Z-Matrix NoSymm keywords and define the input geometry either in traditional Z-matrix coordinates or symbolic Cartesian coordinates. Here is an example using a Z-matrix: # RHF/3-21G Field=x+60 Opt=Z-Matrix NoSymm Z-Matrix optimization 0 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 H 1 B4 2 A3 3 D2 B1 1.070000 B2 1.070000 B3 1.070000 B4 1.070000 A1 109.471203 A2 109.471203 A3 109.471231 D1 120.000015 D2 -119.999993 Here is an example using symbolic Cartesian coordinates: # HF/6-31G(d) Opt=Z-Matrix Field=z-50 NoSymm Symbolic Cartesian coordinates optimization 0 1 O 0 x1 y1 z1 H 0 x2 y2 z2 H 0 x3 y3 z3 x1=0.0 y1=0.0 z1=0.12 x2=0.0 y2=0.75 z2=-0.46 x3=0.0 y3=-0.75 z3=-0.46 |
3楼2010-05-30 09:14:11
