| 查看: 4095 | 回复: 7 | ||
[求助]
固定键长优化问题 已有1人参与
|
|
以下是我的输入文件： # opt freq b3lyp/6-311g(d) 8 opt freq 0 2 C 3.37538290 -2.18669659 0.43613873 C 2.60945190 -3.19091159 -0.38390827 C 1.32866110 -3.45438941 -0.35546373 C 0.26657710 -2.82744941 0.50884027 C -0.81602090 -2.09852441 -0.31121573 C -1.94417990 -1.52506441 0.55535427 ....... H -4.62124090 -1.04063741 1.18501127 H -3.72620190 0.46048159 1.36839827 H -4.76195790 1.34589159 -0.74300473 H -5.63931690 -0.16193241 -0.94249273 H -6.85430290 0.25558259 1.22843127 H -5.93372390 1.74330459 1.47119727 H -7.73965390 0.30775759 -1.09144673 2 3 1.3079 f 我要固定23键长优化，如上，怎么优化后23双键还是变长了，是我的输入文件写的有错误么？？ |
回复此楼» 猜你喜欢
求助电化学测试原理，电化学测试技术分析等PPT
已经有0人回复
-
26年电池方向博士申请
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有237人回复
-
高层次人才招聘
已经有0人回复
-
华中农业大学植物科学技术学院李国田老师课题组劳动聘用制科研助理招聘公告
已经有20人回复
-
推荐一款思路新颖的论文写作工具Flowing
已经有0人回复
-
醋酸盐体系溶胶凝胶法合成富锂锰基正极
已经有1人回复
-
牛磺酸钠
已经有1人回复
-
Renlab@monash全奖博士机会，最后三天！
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 先固键长进行构象优化再找过渡态的问题
已经有4人回复
- 用高斯在加电压的情况下对体系进行优化，并冻结某个键长不变，关键字应该如何写
已经有4人回复
- 如何让高斯在优化结构时保持其中某个单键不变
已经有7人回复
- 紧急求助高斯扫势能曲线（同分子中不同基团之间的距离如何定义）
已经有4人回复
- H2分子的键长最大可以到达多少？
已经有9人回复
- 请教高斯计算中化学键出现断键和成新键的问题
已经有10人回复
- VASP怎样计算水分子键长 键角
已经有9人回复
- 高斯09寻找过渡态，急需帮助，十分感谢
已经有6人回复
- 固定一个键长的同时 扫描二面角？
已经有11人回复
- 请教一个问题，优化结构键长过长怎么解决
已经有5人回复
- [求助]有关guassian view 画图
已经有7人回复
- 如何固定键长进行优化
已经有3人回复
- Gaussian优化时固定键长的问题
已经有4人回复
- MOLCAS中采用CASPT2计算CO2二价阳离子1a2态不收敛怎么办
已经有4人回复
- 高斯优化求助
已经有7人回复
- 【求助】键长键角等固定后的优化..悬赏30...【已经解决～感谢～】
已经有22人回复
- 【求助】加了虚原子要怎么固定键长优化
已经有14人回复
- 【求助】单点能计算
已经有10人回复
- 【讨论】【求助】固定键长优化，成功收敛；不固定键长放开全优化不收敛？
已经有11人回复
- 【分享】MS晶体建模基本方法（团簇模型）
已经有36人回复
【答案】应助回帖
感谢参与，应助指数 +1
|
1 2 ------------------------------------------------------------------------------------------------------ H 8 B1 6 A1 5 D1 0 C 8 1.37799260 6 124.70865303 5 -4.12539422 0 --------------------------------------------------------------------------------------------------------------------- H 23 1.00050631 17 16.68701160 8 -155.71635627 0 B1 1.05124005 s 30 0.07 B2 2.75995368 A1 124.70865303 A2 112.41559023 D1 -174.16210499 D2 171.86013008 |
2楼2013-04-24 21:28:48
3楼2013-04-24 21:33:09
4楼2013-04-24 21:43:57
5楼2013-04-25 09:15:00
【答案】应助回帖
感谢参与，应助指数 +1
|
查高斯说明书关键字opt里面的modredundant。也就是冗余坐标修改。 f是冻结坐标，还有其他很多用途，复制英文说明书如下： ModRedundant Add, delete or modify redundant internal coordinate definitions (including scan and constraint information). This option requires a separate input section following the geometry specification. When used in conjunction with QST2 or QST3, a ModRedundant input section must follow each geometry specification. AddRedundant is synonymous with ModRedundant. Lines in a ModRedundant input section use the following syntax: [Type] N1 [N2 [N3 [N4]]] [[+=]value] [A | F] [[min] max]] [Type] N1 [N2 [N3 [N4]]] [[+=]value] B [[min] max]] [Type] N1 [N2 [N3 [N4]]] K|R [[min] max]] [Type] N1 [N2 [N3 [N4]]] [[+=]value] D [[min] max]] [Type] N1 [N2 [N3 [N4]]] [[+=]value] H diag-elem [[min] max]] [Type] N1 [N2 [N3 [N4]]] [[+=]value] S nsteps stepsize [[min] max]] N1, N2, N3 and N4 are atom numbers or wildcards (discussed below). Atom numbering begins at 1, and any dummy atoms are not counted. Value specifies a new value for the specified coordinate, and +=value increments the coordinate by value. If omitted, the current value is unchanged. The atom numbers and coordinate value are followed by a one-character code letter indicating the coordinate modification to be performed; the action code is sometimes followed by additional required parameters as indicated above. If no action code is included, the default action is to add the specified coordinate. These are the available action codes: A Activate the coordinate for optimization if it has been frozen. F Freeze the coordinate in the optimization. B Add the coordinate and build all related coordinates. K Remove the coordinate and kill all related coordinates containing this coordinate. R Remove the coordinate from the definition list (but not the related coordinates). D Calculate numerical second derivatives for the row and column of the initial Hessian for this coordinate. H Change the diagonal element for this coordinate in the initial Hessian to diag-elem. S Perform a relaxed potential energy surface scan. Set the initial value of this coordinate to value (or its current value), and increment the coordinate by stepsize a total of nsteps times, performing an optimization from each resulting starting geometry. An asterisk (*) in the place of an atom number indicates a wildcard. Min and max then define a range (or maximum value if min is not given) for coordinate specifications containing wildcards. The action specified by the action code is taken only if the value of the coordinate is in the range. Here are some examples of wildcard use: * All atoms specified by Cartesian coordinates * * All defined bonds 3 * All defined bonds with atom 3 * * * All defined valence angles * 4 * All defined valence angles around atom 4 * * * * All defined dihedral angles * 3 4 * All defined dihedral angles around the bond connecting atoms 3 and 4 By default, the coordinate type is determined from the number of atoms specified: Cartesian coordinates for 1 atom, bond stretch for 2 atoms, valence angle for 3 atoms and dihedral angle for 4 atoms. Optionally, type can be used to designate these and additional coordinate types: X Cartesian coordinates. In this case, value, min and max are interpreted as the X, Y and Z coordinates (respectively). B Bond length A Valence angle D Dihedral angle L Linear bend specified by three atoms (if N4 is -1) or by four atoms, where the fourth atom is used to determine the 2 orthogonal directions of the linear bend. In this case, value, min and max are each pairs of numbers, specifying the two orthogonal bending components. O Out-of-plane bending coordinate for a center (N1) and three connected atoms. See the examples later in this section for illustrations of the use of ModRedundant. 参考：http://www.gaussian.com/g_tech/g_ur/k_opt.htm |
6楼2013-04-25 11:30:33
7楼2015-08-01 21:07:26
8楼2015-08-03 11:31:32
10