Frequently Asked Questions

How do I convert between different energy units produced by the programs?: We have an energy unit conversion table that you might find useful. On the clusters you can also use the econv utility

Argus Lab changes the atom types/hybridizations when I load a Gaussian log file: Argus Lab has an built in set of criteria for selecting the atom types and hybridization. This information is not taken from the Gaussian output and, as such, it is totally arbitrary. If you view the structure using another visualizer (such as Gabedit) you will see that there is no indication of bond type/atom hybridization.

How do I cite work done using RCF resources?

Please use the following citation when publishing results obtained using EaStCHEM RCF resources:
- This work has made use of the resources provided by the EaStCHEM Research Computing Facility. (http://www.eastchem.ac.uk/rcf) This facility is partially supported by the eDIKT initiative. (http://www.edikt.org.)
If you have made use of the RCOs consultancy service you should also include him in the list of authors on the paper. If you have made less extensive use of the RCO but still accessed his advice you should acknowledge him by name. The names are:
- Andrew R. Turner Herbert Fruchtl

CASTEP will not run molecular dynamics correctly: Either use the development version of CASTEP from the Madden group or switch to using CPMD instead. We are consulting with CPUK to solve this issue.
CASTEP crashes when writing to page file: Switch off use of paging in CASTEP. If system is too big to run in memory you may have to switch to CPMD instead. We are working with the CPUK developers to solve this issue.

ComputationalChemistryActivity/SupportPages/FrequentlyAskedQuestions (last edited 2007-07-27 09:16:39 by AndrewTurner)