清华大学高斯讲义

二、G98W 对硬件和操作系统的要求 ··································································
2.1 硬件环境 ··················································································································· 2.2 操作系统 ···················································································································
4.5 运行作业 ··················································································································· 4.6 用默认的外部浏览器显示分子的 3D 图形 ································································· 4.7 用外部文本编辑器打开输出文件阅读、分析和编辑计算结果 ····································
1.1 基本功能 ··················································································································· 1.2 在 G94 基础上增加的新方法与功能 ··········································································
5.1.1 5.1.2 5.1.3 5.2.1 5.2.2 5.2.3 使用分子内坐标 ··············································································································· Utilities 下拉菜单提供的多种功能 ·················································································· 熟练掌握与 G98W 配合使用的辅助软件········································································ 辅助软件与 Utilities→NewMat 的配合运用 ··································································· 用 Chem3D 5.0 pro 直接创建 G98W 输入文件 ······························································· 在构建复杂的大分子时 ChemDraw 与 Chem3D 的联用 ················································
五、运用 G98W 的一些基本技巧 ········································································
5.1 必需的相关知识 ·········································································································
Gaussian 98 for Windows
使用入门
（待补充修改的初稿，供 2001 秋季学期教学试用）
目
录
1 1 2 3 3 3 3 3 3 4 4 4 5 6 8 8 9 10 11 12 15 15 15 17 17 18 18 24 31 42 44 44 48
一、Gaussian 98 的计算功能 ·············································································
三、G98W 的安装和软件的补钉、升级 ······························································
3.1 硬盘分区方案 ············································································································ 3.2 安装软件 ··················································································································· 3.3 G98W 的补钉和升级 ·······························································································
四、G98W 基本操作 ········································································ห้องสมุดไป่ตู้··················
4.1 定制软件运行时占用内存和硬盘的最大空间 ····························································· 4.2 启动程序 ··················································································································· 4.3 工作环境初始化设置 ································································································· 4.4 准备计算作业的输入文件 ··························································································
4.4.1 4.4.2 使用 ASCII 文本编辑器 ··································································································· 在“作业编辑对话框”内进行在线编辑 ········································································