exercises:2014_ethz_mmm:mo_ethene
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exercise:mo_ethene [2014/03/27 14:53] – [3. Step] sclelia | exercise:2014_ethz_mmm:mo_ethene [2014/10/15 13:38] – 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).\\ | + | 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 with VMD. |
- | 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 with VMD. | + | |
==== 1. Step ==== | ==== 1. Step ==== | ||
Run a calculation with the following (commented) input file. \\ | Run a calculation with the following (commented) input file. \\ | ||
- | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[exercise:basis_sets|Basis Sets]] | + | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[basis_sets|Basis Sets]] |
<code - ethene.inp > | <code - ethene.inp > | ||
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H | H | ||
&END COORD | &END COORD | ||
- | &KIND H | + | & |
& | & | ||
2 | 2 | ||
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& | & | ||
&END KIND | &END KIND | ||
- | &KIND C | + | & |
& | & | ||
4 | 4 | ||
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==== 2. Step ==== | ==== 2. Step ==== | ||
- | If the calculation was performed correctly, a list of ALL the occupied MOs and 3 (as specified in the input)unoccupied MOs eigenvalues are printed in the output. \\ | + | If the calculation was performed correctly, a list of ALL the occupied MOs and 3 (as specified in the input) unoccupied MOs eigenvalues are printed in the output. \\ |
The ethene band gap (energy difference between HOMO and LUMO) is also printed. | The ethene band gap (energy difference between HOMO and LUMO) is also printed. | ||
< | < | ||
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∗.cube files report the structure of a given MO and can be visualized with VMD: | ∗.cube files report the structure of a given MO and can be visualized with VMD: | ||
- | * To run vmd: vmd ethene-WFN_00008_1-1_0.cub | + | * To run vmd: vmd ethene-WFN_00008_1-1_0.cube |
- | * To visualize the moelcule | + | * To visualize the molecule |
* To visualize the MO structure in VMD: | * To visualize the MO structure in VMD: | ||
* In Isosurfaces, | * In Isosurfaces, | ||
* In Isosurfaces, | * In Isosurfaces, | ||
+ | * To visualize the positive and the negative part of an orbital simultaneously, | ||
+ | * To give the two representations different colors, set their " | ||
+ | What you get should look similar to this: | ||
+ | {{ ethene_pi_orbital.png |}} | ||
==== Questions ==== | ==== Questions ==== | ||
exercises/2014_ethz_mmm/mo_ethene.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1