河北师范大学计算量子化学研究所蔡新华教授.docVIP

河北师范大学计算量子化学研究所蔡新华教授量子化学在线教学00/qc/lzhx-0.htm Gaussian 98程序及其应用 一、Gaussian 98程序运行环境 Gaussian 98程序分为工作站、微机等不同版本，作为教学示例，我们向大家介绍适用于微机运行的程序版本。 软件环境 Windows 3.1、Wingdows 95、wingdows 98、Wingdows 2000系统。 2、硬件环境 适用于486以上微机，对内存、硬盘的要求较高。比如，内存128M、硬盘10G以上，这样可以计算较大的分子体系或进行较大基组的计算量子化学研究。 网址: 3、程序安装 程序安装结束后，C:盘的默认子目录为c:\g98w 执行程序图标为：g98w 二、程序的基本使用方法 1、启动程序 点击G98W图标 2、设置工作环境 File-Preference 指定执行文件目录、输入、输出数据文件目录 3、建立分子数据输入文件 File-New 以水分子Hartree-Fock STO-3G基组的计算为例说明 直接输入分子的直角坐标数据 ? 点击 开始运行程序点击图标： 指出计算结果输出文件名称后，程序开始运行。 4、计算结束后，用编辑器打开输出文件，分析计算结果。 Entering Link 1 = C:\g98w\l1.exe PID= 1072. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: