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