37 commits

Author	SHA1	Message	Date
Huub Van Dam	97f303e6f8	HvD: In the CVS era the $Id: $ tags in the source code files would ... automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.	2010-10-29 18:04:21 +00:00
Jeff Hammond	587e59b085	Adding examples of TCE polarizability calculations with CCSD and CCSDT	2007-10-11 19:10:04 +00:00
Tjerk Straatsma	d354e90d8f	Minor fix in bnz.frg	2004-12-08 23:26:50 +00:00
Tjerk Straatsma	e5edb24a4b	Add keyword 'free'	2004-12-08 20:16:13 +00:00
Tjerk Straatsma	f963e2a542	Fix terminal NA names	2004-12-07 23:43:00 +00:00
Tjerk Straatsma	5f88dc76b0	Include keyword 'free'	2004-12-07 23:22:03 +00:00
Tjerk Straatsma	9da68e5599	Add fragment definition	2004-12-07 22:03:15 +00:00
Tjerk Straatsma	9d2a04e434	Updated	2004-12-07 21:53:36 +00:00
Tjerk Straatsma	6f80810033	Correction in H1 coordinates	2004-07-15 13:58:05 +00:00
Eric Bylaska	cde84ed4ac	session 1 examples from ORNL workshop added....EJB	2004-05-06 19:49:11 +00:00
Eric Bylaska	a5411ec87f	input deck changed...EJB	2004-02-25 19:58:52 +00:00
Erich Vorpagel	5351989d45	Added comments to 3carbo.nw, added a DFT version	2002-02-15 23:29:12 +00:00
Tjerk Straatsma	244b48c5c0	Add example of setting up a membrane simulation	2001-11-26 21:13:42 +00:00
Theresa Windus	a41885f8b5	Tests from DRDY converted to NWChem format for OH + H2 -> OH2 + H.	2001-05-01 22:49:29 +00:00
Theresa Windus	2462b8d0e0	The h3 tests from the original DRDY code moved into NWChem format.	2001-05-01 21:27:36 +00:00
Tjerk Straatsma	305855a078	Example jobs	2001-05-01 01:51:55 +00:00
Eric Bylaska	da4f86fbec	adding antoerh example	2000-11-08 01:51:43 +00:00
Eric Bylaska	108c20c7f4	updated	2000-11-07 23:36:48 +00:00
Eric Bylaska	281f32eeba	update by EJB	2000-11-07 22:53:33 +00:00
Eric Bylaska	7f134e6ee8	adding Ethane example file	2000-11-07 22:14:48 +00:00
Robert Harrison	9c9ed7f030	updated and ran the examples	2000-11-04 02:54:11 +00:00
Eric Bylaska	61fc567a6a	examples	2000-06-02 20:18:13 +00:00
Eric Bylaska	5efa5d70ee	input deck	2000-06-01 21:42:26 +00:00
Eric Bylaska	09383b6301	new input file	2000-06-01 21:26:18 +00:00
Theresa Windus	8298a31efc	Change in title format.	2000-01-19 17:20:05 +00:00
David E Bernholdt	f2f88ce976	More details on how to run the examples provided	1999-09-29 23:27:06 +00:00
Robert Harrison	da7657eaf9	simpler examples	1999-09-29 16:50:18 +00:00
Eric Bylaska	fe5bac2c82	test file for 16 Sodium atoms: tests Car-Parrinello code	1999-07-16 14:32:04 +00:00
Ricky Kendall	2005e6d309	fixed to work	1999-06-22 23:49:39 +00:00
Eric Bylaska	45c80c2dff	bond distance fixed	1999-06-15 22:08:05 +00:00
Eric Bylaska	b6cab06cb6	*** empty log message ***	1999-06-15 21:44:14 +00:00
Eric Bylaska	fb2941b432	NaCl test case	1999-06-15 18:25:37 +00:00
Eric Bylaska	bc539188a5	test file 1	1999-05-22 00:35:30 +00:00
Eric Bylaska	d2ee8bfbdc	*** empty log message ***	1999-05-22 00:31:47 +00:00
David E Bernholdt	f8e33beed4	Updates to reflect geometry default changes, etc.	1997-02-17 23:58:31 +00:00
David E Bernholdt	1669fc2fd4	Sample runs of the CCSD code	1996-12-11 16:22:53 +00:00
David E Bernholdt	bd81d1d513	Simple examples of RI-MP2 calculations	1995-06-17 20:07:36 +00:00