Updated ECCE 7.0 Downloads

Gets Around

1:03:49 PM PST - Tue, Feb 11th 2014
ECCE users, The binary and source code distributions for ECCE 7.0 were updated on February 10, 2014 with several recent contributions made by Andy Ohlin. These changes fix some issues related to running Gaussian 09 as well as adding some capability to the NWChem registration. I will allow Andy to further detail the changes if he wishes. Thanks Andy! Best regards, Gary Black

Gets Around

9:24:36 PM PST - Tue, Feb 11th 2014

Gary, thanks for incorporating the changes in the official version of ECCE!

The following changes were submitted (the blog links provide a bit more detail which may help those who want to contribute towards improving ECCE):

A range of exchange, correlation, and exchange-correlation functionals were added to the nwchem DFT theory editor dialogue. Most of the functionals in the table at http://nwchemgit.github.io/index.php/Density_Functional_Theory_for_Molecules#Exchange-Correl... were added.

Note that for b3pw91 the acm hybrid functional is used, which means that b3pw91 using ecce is different from b3pw91 in gaussian 09. See [1]

A range of stand-alone exchange-correlation funcitonals were added to the G03 DFT theory editor dialogue based on what was listed on http://www.gaussian.com/g_tech/g_ur/k_dft.htm

http://verahill.blogspot.com.au/2013/12/533-adding-new-exchangecorrelation.html

ECCE can now set up Gaussian jobs using SCRF (solvation)

http://verahill.blogspot.com.au/2013/12/534-adding-new-options-to-ecce-adding.html

ECCE should now be able to handle and display frequency jobs done in G09

http://verahill.blogspot.com.au/2013/12/536-briefly-getting-ecce-to-work-with.html

ECCE should now be able to handle and display energy gradients from (completed) optimisation jobs done in G09 even if using the NoSymm directive.

http://verahill.blogspot.com.au/2014/02/551-very-briefly-getting-ecce-to-work.html

ECCE should now be able to show the geometry trace for optimization jobs done in G09 even if using the NoSymm directive. NOTE: earlier, if a job was run with the NoSymm directive and a new job was started using 'Use last geometry', the starting geometry would be used and not the optimised one.

http://verahill.blogspot.com.au/2014/02/550-briefly-getting-ecce-to-work-with.html

Note that by necessity there hasn't been a lot done in the way of QA. Checking the final input and output manually is always a good habit.

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