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--- exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:04] – created tmueller
+++ exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:10] – [1. Step: Run the calculation] tmueller
@@ Line 1: / Line 1: @@
 ======= Basic electronic structure calculation =======
-In this exercise, you will perform a first basic electronic structure calculation to obtain the molecular orbitals (**MO**s) of Ethene: 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 with VMD.
+In this exercise, you will perform a first basic electronic structure calculation to obtain the molecular orbitals (**MO**s) of Ethene: 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 with //VMD//.
+It is recommended to install and run //VMD// on your local machine. //VMD// can be [[http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD|downloaded free of charge]] after registering with your name and email address. To load and render the ''*.cube'' files on your local //VMD// you first have to transfer them from the server to your machine by using one of the transfer tools recommended on the [[exercises:2017_uzh_cmest:login|First Login]] page.
 ===== 1. Step: Run the calculation =====
-Create a new directory for this exercise and run a CP2K calculation with the following (commented) input file:
+Create a new directory for this exercise and run a CP2K calculation with the following (commented) input file (look at [[exercises:2017_uzh_cmest:first_simulation_run|first exercise again to figure out how to run a simulation]]):
 <code - ethene.inp >