ADF-中间体过渡态.docxVIP

四几何结构优化和频率计算几何结构优化是个非常普遍的问题，ADF可以研究多种复杂条件的几何结构优化，过渡态搜索，IRC等问题，主要使用Geometry和GeoVar关键，下面介绍这类问题解决办法。4.1 H2O的几何结构优化1、离域坐标格式$ADFBIN/adf eorTitle WATER Geometry Optimization with Delocalized CoordinatesAtoms O 0.000000 0.000000 0.000000 H 0.000000 -0.689440 -0.578509 H 0.000000 0.689440 -0.578509End Basis Type TZP Core SmallEndGeometryOptimDeloc Converge 0.0000001EndEnd InputEor2、直角坐标格式$ADFBIN/adf eorTitle WATER Geometry Optimization in Cartesians with new optimizerAtoms O 0.000000 0.000000 0.000000 H 0.000000 -0.689440 -0.578509 H 0.000000 0.689440 -0.578509End Basis Type TZP Core SmallEndGeometryOptim Cartesian Branch New Converge 0.0000001EndEnd Inputeor3、内坐标（Z-矩阵）格式$ADFBIN/adf eorTitle WATER Geometry Optimization with Internal CoordinatesAtoms Z-Matrix 1. O 0 0 0 2. H 1 0 0 rOH 3. H 1 2 0 rOH thetaEnd Basis Type TZP Core SmallEndGeoVarrOH=0.9theta=100End Geometry Converge 0.0000001EndEnd Inputeor4.2 用Restraint关键字做限制性结构优化1、对键长进行限制$ADFBIN/adf eortitle WATER Geometry Optimization with bond length restraintATOMS1.O 0.001356 0.000999 0.0000002.H 0.994442 -0.037855 0.0000003.H -0.298554 0.948531 0.000000ENDBASIS Type DZPENDINTEGRATION 4 4RESTRAINTDIST 1 2 1.03DIST 1 3 1.03ENDGEOMETRYENDendinputeor2、对键角进行限制$ADFBIN/adf eortitle WATER geometry optimization with angle restraintATOMS1.O 0.001356 0.000999 0.0000002.H 0.994442 -0.037855 0.0000003.H -0.298554 0.948531 0.000000ENDBASIS Type DZPENDINTEGRATION 4 4RESTRAINTANGLE 3 1 2 125.0ENDGEOMETRYENDendinputeor3、对二面角进行限制$ADFBIN/adf eorTitle Restraining dihedral of ethaneSYMMETRY NOSYMATOMS1.C -0.004115 -0.000021 0.0000232.C 1.535711 0.000022 0.0000083.H -0.399693 1.027812 -0.0000824.H -0.399745 -0.513934 0.8901395.H -0.399612 -0.5139