| 12:02:13 PM PST - Thu, Nov 18th 2010 |
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Dear NWchem users,
I have downloaded and built the recent NWchem-6.0 source version. It looks very nice, especially its new DFT features such as long-range hybrids etc.
I remember that long time ago it was possible to build NWchem selectively, just by choosing several modules of interest (in order to have smaller executable, to speedup the building process, etc.) I've tried to make a DFT-ony version by selecting the modules as follows.
NWCHEM_MODULES="ddscf nwdft gradients stepper driver moints cphf vib property"
But somehow it doesnt build it. So, could anyone advice me, whether it is possible to build a NWchem version for Gaussian-basis DFT geometry optimizations, and if yes, what would be the right set of modules for it? Thank you very much!
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With best regards,
Grigory Shamov
Chemistry,
University of Manitoba
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