《量子化学计算软件HyperChem程序及其应用》

HyperChem 程序及其应用

一、HyperChem 程序的运行环境

HyperChem 程序包，用C++写源程序，具有工作站、微机等不同的版本，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。

可以通过网络选购HyperChem程序包，也可以免费下载演示版本以供学习只用，现在该公司提供的最新版本为V6.0。

该公司的网址为：https://www.360docs.net/doc/bd14148202.html,

该公司与98年诺贝尔奖金得主Pople的关系可以参看其网页有关介绍。

1、软件环境

Windows95、Windows98或Windows2000系统。

2、硬件环境

486以上的微机，内存应在8M以上，硬盘至少有32M以上自由空间。

为了能够以最佳方式显示分子图像，最好有VGA以上显示器。

3、程序安装

使用该程序应注意程序版权（注册）。

安装程序默认子目录为：C:\hyper6

安装完成后，该目录可以看到如下文件，其中，绿色烧杯为执行程序图标。

有关该程序的使用说明、参考手册等全套文档均可免费获得。

二、程序基本使用方法

我们以演示版本为例，说明该程序的基本使用方法。

1、启动程序

在屏幕上，双击绿色烧杯可以得到如下画面：

点击 Try进入工作区窗口

窗口各部分功能简介

标题名称：最大、最小化、退出按钮

菜单条：

FILE、EDIT、BUILD、SELECT、DISPLAY、DATABASE、

SETUP 、COMPUTE、CANCEL、SCRIPT、HELP

工具条：

工作区：

状态行：

2、打开已存在的数据文件File-Open

Display- Labels可以选择原子、化学键等标记方式：

Dispay-Rendering

Renderings-Balls

Rendering—Balls and Cylinders

3、建立计算分子的数据文件

以丁二烯为例：

选择Build-Default Element

可以显示指定元素的基本性质：

选择绘图工具后，得到碳碳骨架。左键、右键增减键序

把2D骨架转换为3D图像

Select

选定原子后，状态行提示原子标号、坐标等结构信息。

保存为数据文件

如需要修改原子骨架，比如把某个氢原子改为氯原子：选定缺省元素后，在指定原子位置上双击即可。

移动、旋转、放大、缩小分子图像

此时，可以用Build—Set设定初始数据，如键长、键角、形式电荷等等。也可以用来直接测定分子构型数据

三、优化分子构型

1、丁二烯分子体系能量极小值的计算

记录输出结果： FILE---START LOG….

绘出丁二烯分子骨架模型:DRAW

测量键长、键角、二面角等结构信息：SELECT

用半经验方法优化分子构型SETUP--CNDO

COMPUTE---GEOMETRY

测量键长、键角、二面角等结构参数。

对给定体系优化构型后，可对优化后的构型再进行单点计算。

计算结果的输出文件

HyperChem log start -- Sun May 28 21:38:15 2000.

Geometry optimization, SemiEmpirical, molecule = (untitled).

CNDO

PolakRibiere optimizer

Convergence limit = 0.0001000 Iteration limit = 50

Accelerate convergence = YES

Optimization algorithm = Polak-Ribiere

Criterion of RMS gradient = 0.0100 kcal/(A mol) Maximum cycles = 150

RHF Calculation:

Singlet state calculation

Number of electrons = 22

Number of Double Occupied Levels = 11

Charge on the System = 0

Total Orbitals = 22

Starting CNDO calculation with 22 orbitals

E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=7144.22066]

E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=5.36263]

E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=0.48300]

E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=4 Diff=0.05233]

E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=5 Diff=0.00750]

E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=6 Diff=0.00009]

E=-2659.4619 Grad=53.592 Conv=NO(0 cycles 1 points) [Iter=1 Diff=4.99709] E=-2659.4619 Grad=53.592 Conv=NO(0 cycles 1 points) [Iter=2 Diff=0.38262] E=-2671.4854 Grad=0.022 Conv=NO(26 cycles 68 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.042 Conv=NO(26 cycles 69 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.033 Conv=NO(27 cycles 70 points) [Iter=1 Diff=0.00001] E=-2671.4854 Grad=0.019 Conv=NO(27 cycles 71 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.015 Conv=NO(28 cycles 72 points) [Iter=1 Diff=0.00001] E=-2671.4854 Grad=0.069 Conv=NO(28 cycles 73 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.011 Conv=NO(29 cycles 74 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.012 Conv=NO(29 cycles 75 points) [Iter=1 Diff=0.00000]

E=-2671.4854 Grad=0.012 Conv=NO(30 cycles 76 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.009 Conv=NO(30 cycles 77 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.010 Conv=NO(30 cycles 78 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.022 Conv=NO(30 cycles 79 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.011 Conv=NO(31 cycles 80 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.017 Conv=NO(31 cycles 81 points) [Iter=1 Diff=0.00000] E=-2671.4854 Grad=0.006 Conv=YES(32 cycles 82 points) [Iter=1 Diff=0.00000]

ENERGIES AND GRADIENT

Total Energy = -20550.8323392 (kcal/mol)

Total Energy = -32.749182076 (a.u.)

Binding Energy = -2671.4854530 (kcal/mol)

Isolated Atomic Energy = -17879.3468863 (kcal/mol)

Electronic Energy = -55625.1226392 (kcal/mol)

Core-Core Interaction = 35074.2903000 (kcal/mol)

Heat of Formation = -1675.3134530 (kcal/mol)

Gradient = 0.0062527 (kcal/mol/Ang)

MOLECULAR POINT GROUP

C2H

EIGENVALUES(eV)

Symmetry: 1 AG 1 BU 2 AG 2 BU 3 AG Eigenvalue: -43.673668 -37.506996 -29.111160 -28.857952 -23.531034 Symmetry: 3 BU 1 AU 4 BU 4 AG 5 AG Eigenvalue: -22.587774 -20.271618 -16.989029 -16.868931 -14.247993 Symmetry: 1 BG 2 AU 5 BU 6 AG 6 BU Eigenvalue: -13.322699 3.356511 6.598820 7.283803 7.489040 Symmetry: 2 BG 7 AG 7 BU 8 AG 8 BU Eigenvalue: 7.776278 8.189266 8.610060 10.810771 11.913039 Symmetry: 9 AG 9 BU

Eigenvalue: 13.934214 14.264333

ATOMIC ORBITAL ELECTRON POPULATIONS

AO: 1 S C 1 Px C 1 Py C 1 Pz C 2 S C 1.059899 0.950186 1.006745 1.012745 1.003647

AO: 2 Px C 2 Py C 2 Pz C 3 S C 3 Px C 0.973639 1.009929 0.987255 1.003647 0.973639

AO: 3 Py C 3 Pz C 4 S C 4 Px C 4 Py C 1.009929 0.987255 1.059899 0.950186 1.006745

AO: 4 Pz C 5 S H 6 S H 7 S H 8 S H 1.012745 0.997504 0.993683 1.004769 1.004769

AO: 9 S H 10 S H

0.997504 0.993683

NET CHARGES AND COORDINATES

Atom Z Charge Coordinates(Angstrom) Mass

x y z

1 6 -0.029575 0.13401 -1.42160 0.00000 12.01100

2 6 0.025530 0.08094 -0.09964 -0.00000 12.01100

3 6 0.025530 -1.09703 0.72952 0.00000 12.01100

4 6 -0.02957

5 -1.15010 2.05149 -0.00000 12.01100

5 1 0.00249

6 1.07933 -2.00856 -0.00000 1.00800

6 1 0.00631

7 -0.75684 -2.08833 -0.00000 1.00800

7 1 -0.004769 1.05152 0.45978 0.00000 1.00800

8 1 -0.004769 -2.06762 0.17011 -0.00000 1.00800

9 1 0.002496 -2.09542 2.63844 0.00000 1.00800

10 1 0.006317 -0.25925 2.71822 0.00000 1.00800

ATOMIC GRADIENTS

Atom Z Gradients(kcal/mol/Angstrom)

x y z

1 6 0.00121 -0.01081 0.00012

2 6 0.00599 0.01255 -0.00021

3 6 -0.00607 -0.01263 0.00022

4 6 -0.00120 0.01073 -0.00012

5 1 0.00859 -0.00497 -0.00002

6 1 -0.00946 -0.00870 -0.00003

7 1 0.00169 0.00240 0.00004

8 1 -0.00161 -0.00235 -0.00005

9 1 -0.00867 0.00502 0.00002

10 1 0.00953 0.00875 0.00003

Dipole (Debyes) x y z Total

Point-Chg. -0.000 0.000 0.000 0.000

sp Hybrid -0.000 0.000 0.000 0.000

pd Hybrid 0.000 0.000 0.000 0.000

Sum -0.000 0.000 0.000 0.000

Single Point, SemiEmpirical, molecule = (untitled).

CNDO

Convergence limit = 0.0001000 Iteration limit = 50

Accelerate convergence = YES

Single Point, SemiEmpirical, molecule = (untitled).

CNDO

Convergence limit = 0.0001000 Iteration limit = 50

Accelerate convergence = YES

RHF Calculation:

Singlet state calculation

Number of electrons = 22

Number of Double Occupied Levels = 11

Charge on the System = 0

Total Orbitals = 22

Starting CNDO calculation with 22 orbitals

Iteration = 1 Difference = 7100.34970

Iteration = 2 Difference = 5.91366

Iteration = 3 Difference = 0.55648

Iteration = 4 Difference = 0.06489

Iteration = 5 Difference = 0.00841

Iteration = 6 Difference = 0.00014

Iteration = 7 Difference = 0.00001

Energy=-2671.485453 Gradient=0.006301 Symmetry=C2H

ENERGIES AND GRADIENT

Total Energy = -20550.8323392 (kcal/mol)

Total Energy = -32.749182076 (a.u.)

Binding Energy = -2671.4854529 (kcal/mol) Isolated Atomic Energy = -17879.3468863 (kcal/mol) Electronic Energy = -55625.1216733 (kcal/mol)

Core-Core Interaction = 35074.2893341 (kcal/mol)

Heat of Formation = -1675.3134529 (kcal/mol) Gradient = 0.0063010 (kcal/mol/Ang)

MOLECULAR POINT GROUP

C2H

EIGENVALUES(eV)

Symmetry: 1 AG 1 BU 2 AG 2 BU 3 AG Eigenvalue: -43.673672 -37.507000 -29.111160 -28.857954 -23.531034

Symmetry: 3 BU 1 AU 4 BU 4 AG 5 AG Eigenvalue: -22.587776 -20.271622 -16.989029 -16.868935 -14.247996

Symmetry: 1 BG 2 AU 5 BU 6 AG 6 BU Eigenvalue: -13.322702 3.356504 6.598815 7.283800 7.489039

Symmetry: 2 BG 7 AG 7 BU 8 AG 8 BU Eigenvalue: 7.776274 8.189266 8.610056 10.810770 11.913034

Symmetry: 9 AG 9 BU

Eigenvalue: 13.934207 14.264326

ATOMIC ORBITAL ELECTRON POPULATIONS

AO: 1 S C 1 Px C 1 Py C 1 Pz C 2 S C 1.059899 0.950186 1.006744 1.012745 1.003647

AO: 2 Px C 2 Py C 2 Pz C 3 S C 3 Px C 0.973639 1.009930 0.987255 1.003647 0.973639

AO: 3 Py C 3 Pz C 4 S C 4 Px C 4 Py C 1.009930 0.987254 1.059899 0.950186 1.006744

AO: 4 Pz C 5 S H 6 S H 7 S H 8 S H 1.012746 0.997504 0.993683 1.004769 1.004769

AO: 9 S H 10 S H

0.997503 0.993682

NET CHARGES AND COORDINATES

Atom Z Charge Coordinates(Angstrom) Mass

x y z

1 6 -0.029575 0.13401 -1.42160 0.00000 12.01100

2 6 0.025530 0.08094 -0.09964 -0.00000 12.01100

3 6 0.025530 -1.09703 0.72952 0.00000 12.01100

4 6 -0.02957

5 -1.15010 2.05149 -0.00000 12.01100

5 1 0.00249

6 1.07933 -2.00856 -0.00000 1.00800

6 1 0.00631

7 -0.75684 -2.08833 -0.00000 1.00800

7 1 -0.004769 1.05152 0.45978 0.00000 1.00800

8 1 -0.004769 -2.06762 0.17011 -0.00000 1.00800

9 1 0.002497 -2.09542 2.63844 0.00000 1.00800

10 1 0.006318 -0.25925 2.71822 0.00000 1.00800

ATOMIC GRADIENTS

Atom Z Gradients(kcal/mol/Angstrom)

x y z

1 6 0.00089 -0.01031 0.00015

2 6 0.00652 0.01230 -0.00025

3 6 -0.00671 -0.0128

4 0.00025

4 6 -0.00129 0.01086 -0.00009

5 1 0.00889 -0.0051

6 -0.00006

6 1 -0.00948 -0.00880 -0.00003

7 1 0.00169 0.00244 0.00004