NWChem

mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00

History

Huub Van Dam d4c385620c HvD: The nosegment basis set keyword has been eliminated from the code.		2014-06-10 18:10:45 +00:00
..
intchk.nw	HvD: The nosegment basis set keyword has been eliminated from the code.	2014-06-10 18:10:45 +00:00
intchk.out	HvD: The first tranche of updates in relation to the NWChem-6.0 release.	2010-10-26 21:27:33 +00:00
MPP	initial drop into QA directory	1997-06-30 17:01:55 +00:00
README	information added	1997-06-30 17:05:59 +00:00

README

This output has been verified via external chemistry codes.  The
energies and gradients are correct.

This test case does the energy and gradient of H2CO in a dz+++ like
basis set.  The goal of this test case is that all valid integral and
integral derivative paths are checked.  As integral pathways open up
new specific test cases should be added to the input/output.  The
input file preamble describes the options covered by this input deck.


Ricky A. Kendall, HPCCG, TM&S, EMSL, PNNL, June 1997