From chemistry-request@server.ccl.net Thu Apr 11 17:45:36 2002 Received: from jilau1.Colorado.EDU ([128.138.140.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3BLjaj25324 for ; Thu, 11 Apr 2002 17:45:36 -0400 Received: from ixion.colorado.edu (ixion.Colorado.EDU [128.138.107.182]) by jilau1.Colorado.EDU (8.11.6/8.11.6/UnixOps+Hesiod) with ESMTP id g3BLjUM326326 for ; Thu, 11 Apr 2002 15:45:30 -0600 (MDT) Subject: In re CCL:G98: Massage and %Chk From: The Matt To: chemistry@ccl.net Content-Type: multipart/signed; micalg=pgp-sha1; protocol="application/pgp-signature"; boundary="=-p1s4QQoRYs//cdfOvtFi" X-Mailer: Ximian Evolution 1.0.3 (1.0.3-1) Date: 11 Apr 2002 15:45:30 -0600 Message-Id: <1018561530.25623.82.camel@ixion.colorado.edu> Mime-Version: 1.0 --=-p1s4QQoRYs//cdfOvtFi Content-Type: text/plain Content-Transfer-Encoding: quoted-printable Ladies and gentlemen, thank you for your replies about my questions with "one-file" BSSE. My conclusion is, while the suggestions of re-Massage-ing the Chlorine back to 17.0 were correct in constructing a one-file calculation, this leads to the wrong answer! The reason is a fault in using one input file and one .chk file. To wit: First Step (no ghost): 24 basis functions 72 primitive gaussians 20 alpha electrons 20 beta electrons Second Step (ghost Cl): The nuclear charge for atom 1 has been changed to Z=3D 0 0.000000 ... 24 basis functions 72 primitive gaussians 11 alpha electrons 11 beta electrons Third Step (ghost CO2, turn on Cl): The nuclear charge for atom 1 has been changed to Z=3D 17 17.000000 The nuclear charge for atom 2 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 3 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 4 has been changed to Z=3D 0 0.000000 ... Warning: center 1 has no basis functions! ... 15 basis functions 45 primitive gaussians <-----!!!!! 9 alpha electrons 9 beta electrons In using just one Checkfile, Gaussian imports *no* basis functions for Cl into the third step, since center 1 is read as a ghost "Bq".=20 Obviously, this leads to a nonsensical answer. The right way to do this is to separate out the jobs as Mr. Cuffe suggested: > This solution may not appeal to you, but it should work on a unix=20 > system. Run as 3 separate jobs in sequence. for the Cshell a=20 > command line like the following should do the trick > g98 job1; cp trial.chk trial1.chk; g98 job2; g98 job3;& > Where job3 references trial1.chk and job2 references the original=20 > trial.chk. Thank you all for your prompt help, and remember, sometimes the long way is the best way. Sincerely, Matt Thompson --=20 "And isn't sanity really just a one-trick pony, anyway? I mean, all you get is one trick, rational thinking, but when you're good and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick TheMatt -- http://ucsub.colorado.edu/~thompsma/Home.html --=-p1s4QQoRYs//cdfOvtFi Content-Type: application/pgp-signature; name=signature.asc Content-Description: This is a digitally signed message part -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.6 (GNU/Linux) Comment: For info see http://www.gnupg.org iD8DBQA8tgP60XRaGMGO968RAkpOAJwKJqcxXxbJJf3o5v+BvWQJQCrwAQCffp6p J7wNeu7OHLtoHYp+zatHyPI= =1VTk -----END PGP SIGNATURE----- --=-p1s4QQoRYs//cdfOvtFi--