Gauss View: Difference between revisions
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GaussView is not integrated with the computational module of Gaussian, but rather is a front-end/back-end processor to aid in the use of Gaussian. | GaussView is not integrated with the computational module of Gaussian, but rather is a front-end/back-end processor to aid in the use of Gaussian. | ||
== Setting-up gaussview5 in your local linux 64-bit machine == | |||
[[Gaussview5 in local linux 64-bit machines]] | |||
== Links == | == Links == | ||
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== Gauss View related tips == | == Gauss View related tips == | ||
*GaussView 5.0 cannot find the Mulliken/APT charges output section in G 09 rev D.01 output file, and is not displaying the atomic charges at all. It looks like the format is slightly changed: formerly the heading was "Mulliken atomic charges", now it is just "Mulliken charges". If you ADD "atomic" in the output, then WebMO and GaussView display charges correctly. | |||
* Using the keys '''Control + Alt''' and clicking on a fragment, you will be able to rotate this fragment independently from the rest of the system. | * Using the keys '''Control + Alt''' and clicking on a fragment, you will be able to rotate this fragment independently from the rest of the system. | ||
* Using '''Alt + Shift''' and clicking on a fragment, you will be able to translate this fragment independently from the rest of the system. | * Using '''Alt + Shift''' and clicking on a fragment, you will be able to translate this fragment independently from the rest of the system. | ||
* When selecting MM regions in QM/MM methods you can change the status (H/L) of several atoms at same time, by:i) select the upper atom in the list ii) go to the last one and press control+shift 3) change the last atom status to low level. | |||
Latest revision as of 12:10, 22 September 2015
go back to Main Page, Computational Resources, GUIS
GaussView is a graphical user interface designed to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces.
GaussView is not integrated with the computational module of Gaussian, but rather is a front-end/back-end processor to aid in the use of Gaussian.
Setting-up gaussview5 in your local linux 64-bit machine[edit]
Gaussview5 in local linux 64-bit machines
Links[edit]
http://www.gaussian.com/tech_top_level.htm
[edit]
- GaussView 5.0 cannot find the Mulliken/APT charges output section in G 09 rev D.01 output file, and is not displaying the atomic charges at all. It looks like the format is slightly changed: formerly the heading was "Mulliken atomic charges", now it is just "Mulliken charges". If you ADD "atomic" in the output, then WebMO and GaussView display charges correctly.
- Using the keys Control + Alt and clicking on a fragment, you will be able to rotate this fragment independently from the rest of the system.
- Using Alt + Shift and clicking on a fragment, you will be able to translate this fragment independently from the rest of the system.
- When selecting MM regions in QM/MM methods you can change the status (H/L) of several atoms at same time, by:i) select the upper atom in the list ii) go to the last one and press control+shift 3) change the last atom status to low level.