G03-1-Input_Basis.ppt

Gaussian03技术讲座分子坐标、基组选择和常见出错处理G03W输入界面基本输入命令：LinK0命令如何确定分子的自旋多重度1个和2个单电子时自旋多重度的确定几个自旋多重度判断的例子基本输入命令:Job_CommandLine输入分子结构坐标的来源手写内坐标的建立二面角的判断例2：NH3（考虑对称性C3v）例3：CH4分子的两种写法（Td对称性）例4：CO2的内坐标混合坐标写法从：优化的1，3-丁二烯标准方向坐标开始优化的1，3-丁二烯标准方向坐标：CenterAtomicAtomicCoordinates(Angstroms)NumberNumberTypeXYZ---------------------------------------------------------------------160-0.3258690.6517360.0000002600.325869-0.6517360.0000003600.3258691.8231530.000000460-0.325869-1.8231530.000000510-1.4165150.6452440.0000006101.416515-0.6452440.0000007101.4128521.8700220.000000810-1.412852-1.8700220.000000910-0.2022942.7718720.00000010100.202294-2.7718720.000000得到的前8个原子的坐标：60-0.3258690.6517360.000000600.325869-0.6517360.000000600.3258691.8231530.00000060-0.325869-1.8231530.00000010-1.4165150.6452440.000000101.416515-0.6452440.000000101.4128521.8700220.00000010-1.412852-1.8700220.000000H3r7a1b添加的第9个原子（H）H4r18a12b1添加的第9个原子（H）r=1.09添加的变量初始数值a=120.b=180.0r1=1.09a1=120.b1=180.手写坐标注意事项用GaussView3.0建立分子结构Gaussian中的基组STO双zeta、三zeta和四zetaGTOGTO拟合STO3-21G为例Gaussian03内含的劈裂基组极化函数“p”轨道加入“d”成分“s”轨道加入“p”成分常用的极化函数举例弥散函数弥散函数的表示赝势基组ECPGaussian03内含的ECP基组基组的输入自定义基组的输入19.4800000-0.470282000E-012.389000000.6248841000.7795000000.472254200P11.000.740000000E-011.00000000P11.000.220000000E-011.00000000D41.0037.08000000.329000000E-0110.10000000.1787418003.220000000.4487657000.9628000000.587636100D11.000.2262000001.00000000****FE0FE-ECP210dpotential31392.61497870-10.00000000271.17569790-63.26675180217.73202810-10.96133380s-dpotential50126.057189503.000000001138.1264251018.17291370254.20988580339.1231164029.28379660317.1068012028.62890820-207.34216490p-dpotential5083.175949005.000000001106.055993805.95359300242.82849370294.2665527028.77018050154.4244635028.03978180-95.31642490ECP基组输入注意事项基组选择中的一些问题初学Gaussian03常见出错分析初学Gaussian03常见出错分析运行出错3.无法写大的Scratch文件RWFa.劈裂RWF文件%rwf=loc1,size1,loc2,size2,……..,locN,-1b.改变计算方法MP2=Direct可以少占硬盘空间c.限制最大硬盘maxdisk=NGB4.FOPT出错原因是变量数与分子自由度数不相等。可用POPT或直接用OPT5.优化过渡态只能做一个STEP原因是负本征数目不对添加iop（1/11）=16.组态