MolWorks prepares the interface for well-known quantum
mechanics programs, like Gaussian, GAMESS, Q-Chem and MOPAC.
You can select the keywords and options for calculation from the menu. After
you save the input file for calculation, it is very easy to submit the calculation
on your own PC*1. MolWorks also provide CNDO/2 engine, so you
can calculate charge distribution and display molecular orbitals with the
graph of energy level. (*1 MolWorks doesn't include Gaussian/GAMESS/Q-Chem/MOPAC
engines.)
Let's make an input file for Gaussian and analyze it's
output file.
1. First, build a molecule for calculation (Please see
here for further
details).
Select "Interface" from the "MO" pull-down
menu.
2. The Simplified Setting frame is shown. If you select
the "Gaussian" radio button and click the "Save
Input File" button, you can save a basic input file for Gaussian
(HF/STO-3g, Single Point Calculation).
3. If you click the "Advanced..." button
in the Simplified Setting frame, the MO frame will be shown. You can set
up and save any calculation conditions input files in this frame. Please
run Gaussian program with the saved input file.
4. Next, let's analyze the output file.
5. Select "Open" from the "File"
pull-down menu.
6. The Open frame is shown. Select "Gaussian
Output File (*.out, *.log)" from "Files of Type;".
Select the output file of Gaussian and click the "Open"
button.
7. The calculated molecule, conditions, results (selected
important information) and the diagram of molecular orbitals are shown. If
caluculation type is frequency, spectrum information are also shown.
HOME
Previous Page
TOP