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
Copyright
c
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.
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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.
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