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How do I patch the 5.0 release to use the M06 suite XC functionals?

April 26, 2017functionals patch release Suite XC

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How do I patch the 5.0 release to use the M06 suite XC functionals?

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This tar file is available to update your NWChem 5.0 version to use the M06 suite XC functionals. • Un-tar file, it has 3 directories: input_dft, xc, and test. The first two contain the updates needed. • Go to nwchem-5.0/src/nwdft • Copy the contents from the tar-file input_dft directory to src/nwdft/input_dft • Go to input_dft and do a make • Copy the contents from the tar-file xc directory to src/nwdft/xc • Go to xc and do a make • Go to nwchem-5.0/src and do a make link, and your binary should be ready to go. • The test directory contains tests put together by Yan Zhao, testing the new functionality. This will have to serve as a reference for input options too.