From NWChem
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Gets Around
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| 2:11:58 PM PDT - Fri, Jun 1st 2012 |
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Andy (I assume that's your real name and not just a user name),
I decided to remove the code that checks the directory where xterm is found and just attempt to run the command. Hopefully that helps with part of your problem at least since it will no longer be doing the checks that led to a syntax error in your case. I haven't pushed out this new ECCE 6.3 version yet.
I was looking into the issue with the SCF and DFT max. iterations. I see that right now ECCE never includes an SCF block if the user specfies a DFT level of theory. But, I take it that we actually should have both an SCF and DFT block in this case? If that's true, do we need "task" statements for both or are the task statements just for the DFT part? If there is a task statement for the SCF block, what should it look like? Right now, for example, if you are doing a DFT geometry optimization, it is "task dft optimize". Would there also be a preceeding "task scf optimize" in this case. If you are also doing a Vibration/Frequency analysis in addition to an optimization (i.e. the GeoVib runtype in ECCE), does this mean you also need a "task scf freq" giving a total of 4 task statements with 2 each for SCF and DFT? There are some other subtleties as well--with SCF we use the nopen statement, but then with DFT it switches to mult (when it's not a singlet). If we have both SCF and DFT blocks, would we have both of these? I was actually planning to fix this issue by adding a new "DFT max. iterations" field in the DFT section of the theory details GUI. Then no name changes would be necessary. But, looking at how other fields like the convergence algorithm are put in the DFT block if that's the theory although it's under SCF in the GUI, I'm wondering if that's the right approach.
Gary
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