Proceedings of the South Dakota Academy of Science, Vol.

80 (2001) 151

IMPLEMENTING AND EXPLORING WebMO AS A

WEB-BASED UNDERGRADUATE QUANTUM
CHEMISTRY ENVIRONMENT
Per Haakon Thrane-Nielsen and Arlen Viste
Augustana College
Sioux Falls, SD 57197

ABSTRACT

WebMO is a web-based environment for working with such major quan-

tum chemistry packages as Gaussian, GAMESS, and MOPAC (Hope 2000).
Hope College generously encourages the free licensing of the WebMO software
for installation elsewhere. This paper reports the process of installing, testing,
adjusting, and applying the WebMO software package at Augustana College
(WebMO Augustana 2001). Initial installation implemented work with Gaussian
94 through WebMO on an IBM RS/6000 computer under the Aix 4.3. Attention
next turned to working with GAMESS through WebMO. We have not chosen
to implement MOPAC thus far. In this environment, WebMO has been suc-
cessfully applied to small organic molecules, such as ethene, C2H4 in GAMESS
and allene, C3H4 in Gaussian 94..

Keywords

WebMO, quantum chemistry, GAMESS, Gaussian

INTRODUCTION

Interesting Web-based tools related to quantum chemistry are beginning to

appear. At an introductory level, The Simple Hckel Molecular Orbital Theory
Calculator, implemented as a Java applet, is based at the University of Calgary
(Hckel MO 2000). MolSurf, based at the University of Erlangen, provides vi-
sualization of molecular surfaces in a VRML environment (Molsurf 2001). Web-
MO is a web-based environment for working with such major quantum chem-
istry packages as Gaussian, GAMESS, and MOPAC (Hope 2001).

METHODS

Hope College generously encourages the free licensing of the WebMO soft-
ware for installation elsewhere. We have downloaded WebMO from the Hope
College web site, and have installed the software package on an IBM RS/6000
computer under Aix 4.3.3 as the Unix operating system. Gaussian 94 has been
installed on this computer for several years (Gaussian 2001). As part of the cur-
152 Proceedings of the South Dakota Academy of Science, Vol. 80 (2001)

rent work, GAMESS was downloaded, compiled, and installed on the RS/6000
as well (Gordon 2001). In WebMO, building a molecule is with a visual editor,
based on a Java applet.

RESULTS AND DISCUSSION

Installation of the WebMO software was relatively straightforward. (Web-

MO Augustana 2001) Compilation of GAMESS is well documented and was
successful. Installation of GAMESS under WebMO required more detailed at-
tention than Gaussian 94. In both cases a template file needed to be convert-
ed from Ascii DOS to Unix format.
Using the Augustana installation of WebMO, quantum chemistry calcula-
tions have been carried out on some small organic molecules, One example is
ethene, C 2H 4. Using
GAMESS an ab initio 6-
31G(d) MO calculation was
done for geometry opti-
mization and vibrational
frequencies. The calculated
infrared spectrum is shown
as Figure 1.
A WebMO Java applet
displays the normal modes
of vibration. An example is
the strong band at 1095 cm-
1
shown in Figure 2.
A second example is al-
lene, C3H4 or H2C=C=CH2.
Figure 1. C2H4 GAMESS 6-31G(d) IR spectrum. Using Gaussian 94 an ab
initio 6- 31G(d) MO calcu-
lation was done for geome-
try optimization and vibra-
tional frequencies. The cal-
culated infrared spectrum is
shown as Figure 3.
The normal mode of vi-
bration for the strong band
at 2214 cm-1 shown in Fig-
ure 4.
WebMO currently does
not include provision for
graphical display of proba-
bility density contour sur-
faces for molecular orbitals
Figure 2. C2H4 GAMESS 6-31G(d) normal mode cal- or total electron density.
culated at 1095 cm-1. However with some further
Proceedings of the South Dakota Academy of Science, Vol. 80 (2001) 153

effort, such surfaces can be

displayed in separate visu-
alization software such as
Molekel or gOpenMol.
(Molekel, 2001, Laaksonen,
2000) As an example, the
electron density surface of
allene, with electrostatic
potential, in shown in Fig-
ure 5, as rendered by
Molekel. In WebMo, it is
possible to add keywords
such as POP=FULL to a
Gaussian 94 run, so that Figure 3. Allene Gaussian 94 6-31G(d) IR spectrum.
Molekel can produce such
surfaces for molecular or-
bitals, electron density, and
electrostatic potential.

CONCLUSION

WebMO has been suc-

cessfully installed on and
IBM RS/6000 computer at
Augustana College (SD). It
has been tested and suc-
cessfully applied to quan-
Figure 4. Allene Gaussian 94 6-31G(d) normal
tum chemistry calculations
mode calculated at 2214 cm-1.
on small organic molecules,
such as ethene and allene,
It is a useful tool, particu-
larly for students in an un-
dergraduate Chemistry aca-
demic environment. The
Hope College developers
of this software have done
a valuable service for the
academic community.

Figure 5. Allene electron density with electrostatic

potential, from Gaussian 94 and Molekel.
154 Proceedings of the South Dakota Academy of Science, Vol. 80 (2001)

LITERATURE CITED

Hckel MO java applet. Simple Hckel Molecular Orbital Theory Calculator.

2000. http://www.chem.ucalgary.ca/SHMO/
Oellien, Frank. 2001. MolSurf. University of Erlangen, Germany.
http://www2.chemie.uni-erlangen.de/services/molsurf/
Hope College. 2000. WebMO. Holland, MI. http://www.chem.hope.edu/web-
mo/
Gaussian, Inc. 2001. Gaussian software. http://www.gaussian.com/
Gordon, Mark, research group. 2001. GAMESS software. Iowa State University,
Ames, IA. http://www.msg.ameslab.gov/GAMESS/
Laaksonen, Leif. 2000. gOpenMol software.
http://www.csc.fi/~laaksone/gopenmol/gopenmol.html
Molekel. 2001. Advanced Interactive 3D-Graphics for Molecular Sciences.
http://pobox.cscs.ch/molekel/home.html
WebMO. 2001. Department of Chemistry, Augustana College, Sioux Falls, SD.
http://inst.augie.edu/~spartan/

ACKNOWLEDGMENTS

We thank Hope College for their public-spirited development provision of

the WebMO software package. Thanks also to Augustana College and its De-
partment of Chemistry for software and hardware support.