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baoilleach / qmspeedtest

Quantum Chemistry speed test
BSD 2-Clause "Simplified" License
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How to run TURBOMOLE input files? #11

Open berquist opened 10 years ago

berquist commented 10 years ago

How do I run the TURBOMOLE inputs? It's asking for a control file. I tried this:

jobex -keep -relax -c 500 >& $PBS_O_WORKDIR/turbo.out

assuming that I had the turbo.in and basis files in the working directory.

baoilleach commented 10 years ago

mbanck did it using the tmole Perl script. This is not the recommended way but it is convenient. I just didn't have the time to figure how to do it properly.

On 21 March 2014 00:30, Eric Berquist notifications@github.com wrote:

How do I run the TURBOMOLE inputs? It's asking for a control file. I tried this:

jobex -keep -relax -c 500 >& $PBS_O_WORKDIR/turbo.out

Reply to this email directly or view it on GitHubhttps://github.com/baoilleach/qmspeedtest/issues/11 .