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NWChem/examples/dirdyvtst/oh3
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Theresa Windus a41885f8b5 Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H.
2001-05-01 22:49:29 +00:00
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oh3tr1.file30 Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr1.log Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr1.nw Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr2.file30 Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr2.log Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr2.nw Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr3.file30 Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr3.log Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr3.nw Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr4.file30 Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr4.log Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr4.nw Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr5.file30 Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr5.log Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
oh3tr5.nw Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
README Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00
runoh3 Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H. 2001-05-01 22:49:29 +00:00

README 

This is a set of various tests on OH + H2 -> OH2 + H for different 
options in DIRDYVTST.  When running oh3tr2, make sure that the files 
for oh3tr1 are available as oh3tr2 is a "restart" of oh3tr1 extending 
the points calculated on the surface.  The script runoh3 is included 
for ease of running these jobs serially.  NOTE: noautosym is used 
because the reactants have spacial symmetry breaking that causes
problems when symmetry is used.