From martinn@UNCWIL.EDU Sun Aug 11 12:16:50 1996 Received: from vxc.ocis.uncwil.edu for martinn@UNCWIL.EDU by www.ccl.net (8.7.5/950822.1) id MAA10416; Sun, 11 Aug 1996 12:13:00 -0400 (EDT) Received: from nhm.chm.uncwil.edu by UNCWIL.EDU (PMDF V4.3-10 #15654) id <01I85DP4HDI890MTRP@UNCWIL.EDU>; Sun, 11 Aug 1996 12:12:53 -0400 (EDT) Date: Sun, 11 Aug 1996 12:12:53 -0400 (EDT) Date-warning: Date header was inserted by UNCWIL.EDU From: "Ned H. Martin" Subject: Summary: BSSE calculations in Gaussian94 X-Sender: martinn@vxa.uncwil.edu To: chemistry@www.ccl.net Message-id: <01I85DP4J90Y90MTRP@UNCWIL.EDU> MIME-version: 1.0 X-Mailer: Windows Eudora Light Version 1.5.2 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Responses to by request on how to accomplish basis set superposition error (BSSE) calculations in Gaussian94 are summarizes below. Many thanks to all who responded! 1. from Cheol Ho Choi, Grad. Student, Dept. of Chem., Georgetown Univ : If you have Gaussian94 user's reference, you could get references and even example input files in the "MASSAGE" keyword part. 2. from Wolfgang Roth, Heinrich-Heine-Universitaet, Krabbenburg 29, Physikalische Chemie I, "Boverhaus" 40225 Duesseldorf 40723 Hilden http://www-public.rz.uni-duesseldorf.de/~rothw/ The most cited article for BSSE I've seen is the one of Boys & Bernardi in Molecular Physics 19 (1970) p. 553. I looked it up once and then asked a colleague how to do it with Gaussian. If you have a cluster AB of two molecules A and B you have to calculate the energies (single point) at the optimized level and basis set. If you have done your optimization at the HF level, you can also choose MP2 to take electron correlation into account. This are the energies, you need for BSSE correction: E(A)A = energy of the molecule A in the cluster with the basis functions of A E(B)B = energy of the molecule B in the cluster with the basis functions of B E(A)AB = energy of the molecule A in the cluster with the basis functions of A and B E(B)AB = energy of the molecule B in the cluster with the basis functions of A and B All energies have to be calculated at the cluster geometries. E(BSSE) = E(A)A + E(B)B - E(A)AB - E(B)AB Regards Wolfgang Roth ********* The following lines show a multistep gaussian job to calculate all energies. The big monomer A consists of 14 atoms labelled 1..14, molecule B is water with the atoms 15 to 17. The use of the Massage keyword permits to use the basis functions of the atoms without the atoms itself. $RunGauss # MP2/6-31G** # SP E(A)A = energy of the molecule A in the cluster with the basis functions of A 0 1 N 0 X1 Y1 Z1 [..] H 0 X14 Y14 Z14 X1=1.270968 Y1=1.435724 Z1=0.000003 [..] X14=2.072769 Y14=-0.407690 Z14=0.000007 --Link1-- $RunGauss # MP2/6-31G** # SP E(B)B = energy of the molecule B in the cluster with the basis functions of B 0 1 O 0 X15 Y15 Z15 H 0 X16 Y16 Z16 H 0 X17 Y17 Z17 X15=4.000665 Y15=-0.904383 Z15=-0.000029 X16=4.432770 Y16=-0.537865 Z16=0.755484 X17=4.432785 Y17=-0.537439 Z17=-0.755328 --Link1-- $RunGauss # MP2/6-31G** # SP Massage E(A)AB = energy of the molecule A in the cluster with the basis functions of A and B 0 1 N 0 X1 Y1 Z1 [..] H 0 X14 Y14 Z14 O 0 X15 Y15 Z15 H 0 X16 Y16 Z16 H 0 X17 Y17 Z17 X1=1.270968 Y1=1.435724 Z1=0.000003 [..] X14=2.072769 Y14=-0.407690 Z14=0.000007 X15=4.000665 Y15=-0.904383 Z15=-0.000029 X16=4.432770 Y16=-0.537865 Z16=0.755484 X17=4.432785 Y17=-0.537439 Z17=-0.755328 15 0 0.0 16 0 0.0 17 0 0.0 --Link1-- $RunGauss # MP2/6-31G** # SP Massage E(B)AB = energy of the molecule B in the cluster with the basis functions of A and B 0 1 N 0 X1 Y1 Z1 [..] H 0 X14 Y14 Z14 O 0 X15 Y15 Z15 H 0 X16 Y16 Z16 H 0 X17 Y17 Z17 X1=1.270968 Y1=1.435724 Z1=0.000003 [..] X14=2.072769 Y14=-0.407690 Z14=0.000007 X15=4.000665 Y15=-0.904383 Z15=-0.000029 X16=4.432770 Y16=-0.537865 Z16=0.755484 X17=4.432785 Y17=-0.537439 Z17=-0.755328 1 0 0.0 2 0 0.0 3 0 0.0 4 0 0.0 5 0 0.0 6 0 0.0 7 0 0.0 8 0 0.0 9 0 0.0 10 0 0.0 11 0 0.0 12 0 0.0 13 0 0.0 14 0 0.0 3. from David Ball, Cleveland State University, Chemistry Dept, Cleveland, Ohio (216) 687-2456 If you have a G94 manual, look up the 'massage' keyword. It allows you to redefine the atomic number of an atom as zero AFTER the basis sets have been set up. This effectively 'removes' the atom, leaves the basis sets there, and allows you to compare the total electronic energy with and without the particular atoms present; this is the basis of the so-called counterpoise method (which has it caveats). 4. From Douglas J. Fox, Director of Technical Support, GAUSSIAN, (help@gaussian.com) Check the G94 User's Reference for discussion of the MASSAGE command. page 102 ( page 98 in the first printing). Sorry for the long reply, but I thought the worked example might be instructive to those interested. Ned . ****************************************************************************** Ned H. Martin, Chair 910-962-3453 Department of Chemistry Fax: 910-962-3013 University of North Carolina at Wilmington 601 S. College Rd Wilmington, NC 28403-3297 Email: martinn@vxc.uncwil.edu *******************************************************************************