The latter panel allows you to select different units and specify MOPAC format for the intermediate file. pushbutton on the Run Gaussian control panel, which is accessed by selecting the Run menu item on the GAUSSIAN card) to open the Gaussian newzmat Options control panel. pushbutton in the Gaussian Input File control panel (accessed by clicking the Files. By default, newzmat takes a Gaussian input file in angstroms and degrees and converts it to an intermediate file in BGF format to be read by Cerius 2.
![use gaussian software to calculate potential energy surface use gaussian software to calculate potential energy surface](https://img.homeworklib.com/questions/bbb67590-b6b3-11eb-9847-d323f9909ed7.png)
For information on building and reading in models, please see Cerius 2 Modeling Environment (published separately by MSI).Īlternatively, you load a model into Cerius 2 from an existing Gaussian input file by using the Gaussian newzmat utility. For additional information, please see the on-screen help for the Run Gaussian and Gaussian Tasks control panels (see Setting up and starting calculations), as well as the Gaussian documentation supplied by Gaussian, Inc.įor all calculations, you need to have a model present in Cerius 2.
#Use gaussian software to calculate potential energy surface how to#
This section describes how to perform some of the basic tasks for which Gaussian is used:Īdditional tasks are also available. Typical Gaussian calculations Types of calculation tasks
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To learn more about Gaussian, please refer to documentation provided by Gaussian Inc., as well as their website (see Other relevant websites).
![use gaussian software to calculate potential energy surface use gaussian software to calculate potential energy surface](https://libatoms.github.io/GAP/_images/gap_si_surface_62_0.png)
This section explains how to use the Cerius 2 Gaussian interface and does not discuss the Gaussian application in any detail. The QUANTUM 1 card deck should now look like: This gives you access to functionality for setting up and running your Gaussian job and analyzing the results. Preparing representative conformers for flexible models.Ĭerius 2 Conformational Search and Analysis.Īfter starting Cerius 2, select the QUANTUM 1 card deck and then the GAUSSIAN card. Information on how to set up and run Gaussian through the Quantum 1 module of the Cerius 2 interface is contained in this section.Ĭerius 2 Modeling Environment and Cerius 2 Builders.