Introduction to Computational Chemistry

Last update: 2022/09/10


The commonly used Quantum Chemical Calculation Programs



Introduction to Spartan


1. Installation of Spartan

Step 1: Download the Spartan installer (Latest Version: Spartan'20 v.1.1.4) for your platform (Windows, Macintosh, or Linux)
Step 2: Install the software using the default method for your platform.
Step 3: Choose the Network option and then click Next in the Wavefunction License Utility window. Then, enter license server "140.110.17.114".
Step 4: Enter "localhost:1947" in your browser and choose the "Configuration" option on the side. Choose "Access to Remote License Managers" enter "140.110.17.114" and then submit.
Step 5: Finally, download the database then get started with your program! (If you are not using school server IP, try VPN [link] )

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Step 3-1: Choose the Network option
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Step 3-2: enter license server "140.110.17.114"
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Step 4-1: Choose the "Configuration" option on the side
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Step 4-2: Choose "Access to Remote License Managers"
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Step 4-3: Enter "140.110.17.114" and then submit


2. Molecular Modelling using GUI


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Step 1: New build / New sketch
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Step 2-1: Choose the model kit and the atom/ group below. (3D)
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Step 2-2: Choose the atoms or group. (2D)
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Step 3-1: Double click to add the atom or group.
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Step 3-2: Double click to add the atom or group.
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Step 4-1: Click minimize to adjust the structure.
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Step 4-2: Click 2D structure clean-up to adjust the structure.
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Extra: Choose different models or add extra labels, H-Bond, etc.

Results

Molecules Images Molecules Images
Methane Ethane
Propane iso-Butane
tert-Butanol Urea
Cyclohexanone Coumarin
(1s,4s)-bicyclo[2_2_1]heptane Benzene chromium tricarbonyl
all-trans-retinal Acetic acid dimer

Introduction to WebMO


1. Sign in WebMO



[Ref 1]

Sign in WebMO. [Link]

2. Molecular Modelling using GUI


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Step 1: Create new job.
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Step 2: Click the periodic table to choose the atom.
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Step 3: Double click to add atom; drag to make bond.
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Step 4: Comprehensive cleanup with mechanics.

Results

Molecules Images Molecules Images
Methane Ethane
Propane iso-Butane
tert-Butanol Urea
Cyclohexanone Coumarin
(1s,4s)-bicyclo[2_2_1]heptane Benzene chromium tricarbonyl (GaussView)
all-trans-retinal Acetic acid dimer

Additional information


Importing a Structure File

【WebMO】Molecule structure files are available from many sources, such as from other programs or on the web. WebMO supports the following molecule structure file formats: [ref]
✓ MOL/SDF
✓ PDB
✓ CIF
✓ XYZ

【Spartan】Spartan supports the following molecule structure file formats:


The Metric System Prefixes [ref]