THE CROSS-PLATFORM QUANTUM CHEMISTRY SOFTWARE

FOR COLLEGE CHEMISTRY EDUCATION

Mengxin Song, Ping Guo

Image Processing and Pattern Recognition Laboratory, Beijing Normal University, Beijing 100875, China

Shi Peng

Institute of Educational Equipment Research, Ministry of Education, Beijing 100080, China

Keywords: Cross-Platform, Quantum Chemistry Software, Graphic User Interface (GUI), Chemistry Education.

Abstract: Quantum Chemistry is one of the most important fields in Chemistry. However, lots of the concept are too

abstract to comprehend for college students. Consequently, how to aid the students in this field to gain an

intuitionistic comprehension of the quantum chemistry related knowledge becomes a crucial problem. A

cross-platform quantum chemistry software (SIMU) is introduced in this paper. With a friendly graphic user

interface (GUI), SIMU can be used to help users to build molecular and display the visualized computing

results. SIMU is particular designed for students as well as researchers in the field of quantum chemistry,

they can easily accomplish their demanded computations with friendly GUI. A survey conducted on several

quantum chemical labs with the experience of SIMU supported teaching and learning shows that it is of

great assistance of understanding abstract quantum chemical concept and acceptance of the SIMU platform.

1 INTRODUCTION

Quantum Chemistry is one of the most important

fields in Chemistry. Although quantum concept is at

the heart of our understanding of modern chemistry,

materials science, and emerging quantum

technologies such as quantum computing, it has

traditionally been difficult to comprehend (Dill,

Crosby, Carr, Garik, AlexGolger, Hoffman and

Horwitz, 2004). Wu, Krajcik, and Soloway (2001)

found that visualizing tools may help students to

understand the chemical representations. And with

the development of computational quantum

chemistry, more and more researchers and students

in this field need to use computer software to support

their research and learning. Compared to the

traditional teaching and learning method, using

visualization method to assist students to

comprehend the concept of quantum chemistry has

lots of advantages (Ye and Chen, 1999). Some

researchers begin to focus on how to using the

assistant tools to help the students to learn abstract

concept (Miranowicz’s, 2009). Before the

appearance of the quantum chemistry software,

students need to write the computation needed input

files by themselves, but only the advanced users

have the ability to generate the input files manually,

the beginners or the students in this field might not

be sure about how to write this input file. And

another problem is that generating the file manually

often leads to mistakes, and once the problems occur,

it is inconvenient for the students to check out which

part(s) in the file is(are) incorrect. The effectiveness

of comprehending the abstract concept of the

quantum chemistry is another problem the students

encountered, without computer supported education

tools, such as the visualized software, students can

hardly imagine the computational result such as the

molecular density distribution after the calculation.

With the development of computer technology, the

appearance of the cross-platform quantum chemistry

software---SIMU can provide the learning tool to

help students in this field to solve the above

mentioned problems. Students can use the graphic

user interface (GUI) to build molecular, then after

the computation, they can get visualized computing

results. Taking the advantage of the SIMU’s friendly

GUI, students can easily obtain the input files, and at

the mean time, they can gain an intuitionistic

comprehension of the abstract concept in quantum

438

Song M., Guo P. and Peng S. (2010).

THE CROSS-PLATFORM QUANTUM CHEMISTRY SOFTWARE FOR COLLEGE CHEMISTRY EDUCATION.

In Proceedings of the 2nd International Conference on Computer Supported Education, pages 438-441

DOI: 10.5220/0002793104380441

 SciTePress

chemistry, such as density distribution. This is our

motivation to apply computer graphics technique to

develop education supporting tool for the assistance

of college students to study the concept of quantum

chemistry.

As a cross-platform software, SIMU can run on

Windows, Linux and Macintosh. A commonly flow

of using SIMU to do the quantum chemistry

computational is: user first uses molecular builder to

build their needed molecular, and then setting the

computation parameters by using job generator

module, finally the visualized results can be gotten

through property viewer.

PM

MB

JB

JM

PV

SimuCal

Figure 1: The relationship of the 6 main components in

SIMU.

2 THE STRUCTURE OF SIMU

There are mainly six components in SIMU. (1)

Project Manager (PM) is in charge of the

management of the other five modules, and it is the

highest level of the SIMU’s structure, (2) Molecular

Builder (MB) helps user to build molecular by GUI,

(3) Job Generator (JB) helps user to generate the

needed parameters for computation, (4) Job Monitor

(JM) can monitor the status of the user’s submitted

jobs, (5) Property Viewer (PV) displays the

computational results by using the graphic interface.

(6) SimuCal is a quantum chemistry computational

package. The relationship between these six modules

is illustrated in figure 1.

As shown in figure 1, PM is in charge of the

management of MB, JB, JM, PV, and SimuCal

modules. So PM it is the most cardinal module in

SIMU. After setting the parameters for computation,

user can use SimuCal module to calculate while use

JM to monitor the status of the submitted jobs.

Finally, when the job finished, PV module will show

the computation results by graphic interface.

3 THE MAIN COMPONENTS IN

SIMU

In this section, we will introduction the 6 main

components of SIMU respectively.

3.1 Project Manager (PM) Module

Figure 2: The interface of PM.

PM module is the most important module in SIMU.

It is in charge of the management the other modules

in SIMU. Users can use PM to management their

projects. Figure 2 shows the interface of PM. We can

see from figure 2 that SIMU’s users can use the tree

list of PM to management the created projects

conveniently. This multi-task design brings lots of

convenience to users, because the quantum

chemistry software users often need to maintain

several computational tasks, and PM module can

help them to meet this requirement.

3.2 Molecular Builder (MB) Module

MB module helps users to build their demanded

molecular by using a friendly GUI, as shown in

figure 3. With this module, students can gain a more

intuitionistic comprehension of the structure of

molecular with the help of graphics tool. Also,

students can use SIMU to build complex molecular,

as it is shown in figure 4.

3.3 Job Generator (JB) Module

JB module helps students to set the computation

needed information. Students can set the parameters

through the JB dialog. After setting the parameters in

this dialog, students can generate their own input file.

It will be helpful to avoid the fault during manually

generating the input file.

THE CROSS-PLATFORM QUANTUM CHEMISTRY SOFTWARE FOR COLLEGE CHEMISTRY EDUCATION

439

Figure 3: Using Molecular Builder (MB) module to build molecular.

3.4 Job Monitor (JM) Module

JM module helps user to monitor the submitted

computation job, because quite a number of quantum

chemistry job cannot finish in a few minutes, some

jobs need to be computed for several days, so users

need to know the current status of their submitted

jobs.

Figure 4: Using SIMU to build a complex molecular.

Consequently, we design the JM module in

SIMU to meet the users’ requirement in this aspect.

3.5 Property Viewer (PV) Module

PV module displays the finally computational results

for users by graphic method. Figure 5 shows an

example that users use PV to view the density of the

Figure 5: Using SIMU to display the density of the

molecular after the computation.

molecular. PV also can display the molecular

vibration status for the students.

As we know, both

the density and vibration of molecular are abstract

concept which is difficult for students to

understanding. However, with the assistance of

SIMU software tool, students can gain an

intuitionistic sense of the above concept and grasp

the related knowledge more easily.

CSEDU 2010 - 2nd International Conference on Computer Supported Education

440

3.6 The Quantum Chemistry

Computational Package SimuCal

There are several quantum chemistry computational

packages, such as Molcas (Veryazov, Widmark,

Serrano-Andre, Lindh and Roos, 2004). We also

design and develop a quantum chemistry

computational package for SIMU and call it as

SimuCal. SimuCal contains several computational

programs, it can help user to do the needed

computations. SimuCal provides some basic

computational methods, such as Semi-Empirical,

Hartree-Fock, and MP2 (Coitiño, Ventura and Sosa,

1992). And SimuCal provides different job types for

users, such as Single Point Energy, Gradients,

Geometry Optimization, Transition State, Vibration

Frequency, Opt-Freq, and Intrinsic Reactive

Coordinates. Students can use JG module to select

the job type and computation method to meet their

need.

4 CONCLUSIONS

4.1 Discussions

SIMU is designed as a computer supported

education tool to aid the students in the quantum

chemistry field to accomplish their computations and

to comprehend the abstract concept in this field.

With the assistance of SIMU’s GUI, students can

easily understand the abstract concept of quantum

chemistry, and gain the computer generated input

files instead of manually generating them. As we

know, till now there are several quantum chemistry

software in the international market. However, China

is a developing country, it is impossible to afford

some commercial software such as GaussView as

the teaching assistance tool for most universities in

China. In order to meet the students’ need for

learning the related abstract concept and knowledge

with visualized tool, we design and implement the

cross-platform quantum chemistry software SIMU.

The price of SIMU is acceptable for college

students in China, and the functions of SIMU can

meet their study demand. With the help of SIMU’s

friendly GUI, college students surely can gain an

intuitionistic comprehension of the quantum

chemistry related knowledge.

4.2 Conclusions

We design and develop a cross-platform quantum

chemistry software, SIMU. SIMU can be used to

support college chemistry education, it aids the

students in the quantum chemistry field to gain a

intuitionistic comprehensions of the abstract concept

and knowledge. At the mean time, SIMU also can be

used as research assistant tool, which will bring lots

of convenience for the researchers as well as

students of the quantum chemistry field.

The graphic user interface of SIMU is very

friendly, and in practical applications the operation

of SIMU is stably. A survey we conducted on

several quantum chemical labs with the experience

of SIMU supported teaching and learning shows that

it is of great assistance of understanding abstract

quantum chemical concept and acceptance of the

SIMU platform.

ACKNOWLEDGEMENTS

The research work described in this paper was fully

supported by the grants from the National Natural

Science Foundation of China (Project No. 20733002,

20873008, 60675011). Prof. Ping Guo and Shi Peng

are the authors to whom the correspondence should

be addressed.

REFERENCES

Coitiño, E., Ventura, O. and Sosa, R. (1992). Comparative

ab initio and semi-empirical study of hydrogen bonded

complexes of NH

and H

O. Journal of Molecular

Structure: THEOCHEM. 254, 315-328.

Dill, D., Crosby, A., Carr, P., Garik, P., AlexGolger,

Hoffman, M. and Horwitz, P. (2004). Designing

targeted interactive software for chemical education

for multiple educational environments. ACS 227th

National Meeting.

Miranowicz, N. and Miranowicz, M. (2009). Chemistry

education with podcasts. Strategy and effectiveness.

Research, Reflections and Innovations in Integrating

ICT in Education. 1, 338-341. Formatex.

Ye, Q. and Chen, Y. (1999). The computer multimedia

application in college chemical education. University

Chemistry. 39~41. (in Chinese).

Veryazov, V., Widmark, R.O., Andre, L., Lindh, R. and

Roos, B. (2004). 2MOLCAS as a Development

Platform for Quantum Chemistry Software.

International Journal of Quantum Chemistry, 100,

626-635 .

Wu, H., Krajcik, J.S. and Soloway, E. (2000). Promoting

conceptual understanding of chemical representations:

students’ use of a visualization tool in the classroom.

Journal of research in science teaching. 38, 821-842.

THE CROSS-PLATFORM QUANTUM CHEMISTRY SOFTWARE FOR COLLEGE CHEMISTRY EDUCATION

441