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[求助]
固定键长优化问题 已有1人参与
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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？？ |
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【答案】应助回帖
感谢参与，应助指数 +1
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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
【答案】应助回帖
感谢参与，应助指数 +1
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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 |
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