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NWChem/examples/dirdyvtst/h3
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Theresa Windus 2462b8d0e0 The h3 tests from the original DRDY code moved into NWChem format.
2001-05-01 21:27:36 +00:00
..
h3tr1.file30 The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr1.log The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr1.nw The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr2.file30 The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr2.log The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr2.nw The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr3.file30 The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr3.log The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr3.nw The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr4.file30 The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr4.log The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr4.nw The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr5.file30 The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr5.log The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
h3tr5.nw The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
README The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00
runh3 The h3 tests from the original DRDY code moved into NWChem format. 2001-05-01 21:27:36 +00:00

README 

This is a set of various tests on H + H2 for different options in
DIRDYVTST.  When running h3tr2, make sure that the files for h3tr1 
are available as h3tr2 is a "restart" of h3tr1 extending the points
calculated on the surface.  The script runh3 is included for ease of
running these jobs serially.