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Re^3: Can I run cc-pVTZ using Firefly v7.1?

Pasquale Morvillo
pasquale.morvillo@portici.enea.it


On Fri Mar 12 '10 12:02pm, Gordon wrote
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>Hello Thomas,

>Thank you for the nice advice.  I have been attempting to run FF from FiCo, using an external basis set (as per Pavel's instructions), but seem to come up with a variety of errors, depending on what I have tried.


Dear Gordon,
check your FiCo settings. Open the settings dialog box and check:
1. that you have selected a valid Firefly executable.
2. that you have loaded the external basis set in the "External basis set library file" edit box.
3. that you have a valid directory in the working directories; if you choose the List, then add a directory for each CPU cores used, i.e. if you select 2 CPU cores, you need to enter 2 dir. Otherwise select autocreate.
4. as first try, leave blank the "additional command line option" edit box.

To run a job, add an input file in the input file queues (main screen) and press "Run".

Using the above procedure, I am able to use FF with FiCo with an external basis set.

Good luck and let me know.

regards

[ This message was edited on Sat Mar 13 '10 at 8:12pm by the author ]


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