exercises:2015_ethz_mmm:mo_ethene
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| exercises:2015_ethz_mmm:mo_ethene [2015/02/06 17:49] – external edit 127.0.0.1 | exercises:2015_ethz_mmm:mo_ethene [2015/04/17 09:34] – oschuett | ||
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| ====== Molecular orbitals of Ethene ====== | ====== Molecular orbitals of Ethene ====== | ||
| - | In this exercise, you will perform an electronic structure calculation to obtain the ethene molecular orbitals (MOs). If performed correctly, your calculations will produce a list of occupied and non occupied MOs and a series of *.cube files, that allow the visualization of the oribital | + | In this exercise, you will perform an electronic structure calculation to obtain the ethene molecular orbitals (MOs). If performed correctly, your calculations will produce a list of occupied and non occupied MOs and a series of *.cube files, that allow the visualization of the orbitals |
| ==== 1. Step ==== | ==== 1. Step ==== | ||
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| <code - ethene.inp > | <code - ethene.inp > | ||
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| - | |||
| &GLOBAL | &GLOBAL | ||
| PROJECT ethene | PROJECT ethene | ||
exercises/2015_ethz_mmm/mo_ethene.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1