CCL: RESTARTing a CCSD(T) single-point energy job?
- From: Robert Swofford <swofford..at..wfu.edu>
- Organization: Wake Forest - Chemistry Department
- Subject: CCL: RESTARTing a CCSD(T) single-point energy job?
- Date: Thu, 24 Jul 2003 08:57:52 -0400
Good Morning!
I set up a CCSD(T) single-point energy calc with G98, but did not
allocate enough wall-clock time, and the job was terminated at the 17th
iteration of the CCSD portion:
Iteration Nr. 17
**********************
Singles A-vector converged to 5.0316673D-06
Singles A-vector converged to 1.0738713D-05
The Euclidean norm of the A-vectors is 2.1184504D-05
The Euclidean norm of the A-vectors is 3.4549371D-05
The Euclidean norm of the A-vectors is 1.5473974D-04
RLE energy= -0.6473577697
DE(CORR)= -0.64735733D+00 E(CORR)= -0.15785476749D+03
NORM(A)= 0.11213281D+01
I saved the chk file, and *thought* I should be able to resubmit the
job
with a RESTART keyword, but I could not find an acceptable syntax.
My original route card is as follows:
#P uccsd(t)/6-311+g(d,p) Geom=allcheck guess=(read,mix)
Should including RESTART in the route have worked? Or perhaps adding
Guess=(...,RESTART) - or perhpas both? Thanks for your help.
Bob Swofford
--
Robert L. Swofford
Professor of Chemistry
Wake Forest University
Winston-Salem, NC 27109-7486
swofford..at..wfu.edu
http://www.wfu.edu/~swofford/
(336)-758-4490 Telephone
(336)-758-4656 FAX