From Steven.Creve@chem.kuleuven.ac.be Fri Feb 28 08:26:08 1997 Received: from hartree.quantchem.kuleuven.ac.be for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id IAA25562; Fri, 28 Feb 1997 08:18:18 -0500 (EST) Received: from localhost by hartree.quantchem.kuleuven.ac.be with SMTP id AA44710 (5.67c/IDA-1.5 for ); Fri, 28 Feb 1997 14:18:19 +0100 Date: Fri, 28 Feb 1997 14:18:19 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:G94: calcall BUG ! Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Has anyone ever come across this apparent bug in G94? : (I use IBM-RS6000-G94RevC.3) The frequencies in the output differ between "opt=calcall" and "freq". A small calculation on H2O makes this clear: using the following input: -------------------------------------- $RunGauss %chk=h2o %mem=3500000 # HF/3-21G**TEST OPT=calcall FREQ TEST 0 1 O h 1 r1 h 1 r2 2 a1 r1 0.95 r2 0.96 a1 105.9 ------------------------------------- I get in the first part - the calcall - even an imaginary frequency. The second part of the output (the freq part) gives the right frequencies. Zero-point energies differ by 100% ! I don't know if this is a known bug in G94. -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From Jennie.Weston@org.chemie.uni-giessen.de Fri Feb 28 08:45:26 1997 Received: from hermes.hrz.uni-giessen.de for Jennie.Weston@org.chemie.uni-giessen.de by www.ccl.net (8.8.3/950822.1) id HAA25462; Fri, 28 Feb 1997 07:39:53 -0500 (EST) Received: from maier.org.chemie.uni-giessen.de by hermes.hrz.uni-giessen.de; Fri, 28 Feb 1997 13:39:36 +0100 Received: by maier.org.chemie.uni-giessen.de (AIX 3.2/UCB 5.64/4.03) id AA19874; Fri, 28 Feb 1997 13:17:02 +0100 From: Jennie.Weston@org.chemie.uni-giessen.de (Jennie Weston) Message-Id: <9702281217.AA19874@maier.org.chemie.uni-giessen.de> Subject: ecp format To: CHEMISTRY@www.ccl.net Date: Fri, 28 Feb 1997 13:17:01 +0100 (CET) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hello Everybody, Maybe somebody out there can help me... I happen to need an effective core potential for potassium - in Gaussian 94 format. SO i looked in the Stuttgart ecp library. Here's what i found: K ECP ECP10MWB: 10 4 0 20 Q=9., MEFIT, WB, A: Bergner, Arbeitsbericht 1990. 1 2 1.000000 0.000000 1 2 6.843807 92.252639 1 2 4.217857 23.498035 1 2 6.497537 -7.315420 1 2 6.123613 -3.858320 K s ECP10MWB : 7 1 1.3 (7s6p)/[5s4p]-Basissatz fuer PP von A. Bergner, Arbeitsbericht 1990. 8.223362 3.797211 1.331607 0.666282 0.272807 0.037092 0.016543 0.104145 -0.439158 0.052191 K p ECP10MWB : 6 1 1.3 (7s6p)/[5s4p]-Basissatz fuer PP von A. Bergner, Arbeitsbericht 1990. 21.605670 1.100212 0.504345 0.317869 0.148150 0.022139 -0.011737 -0.407675 -0.333292 *********************************** As i am a complete newbie in the field of ecp calculations, i could really use some help translating these numbers into an input file for gaussian94. I need to be able to read the ecp and accompanying basis set in with the GEN keyword. Could some guru out there take 10 min of time and help? This would REALLY be appreciated. Reply to Jennie.Weston@org.chemie.uni-giessen.de to save ccl bandwidth for this very specific problem. If anybody else is interested in the results, give me an email jingle. Thanks a bunch, Jennie Weston Here's what i have so far: -----input specification, then start basis set K 0 S 3 1.00 0.8223362D+01 0.104145D+00 0.3797211D+01 -0.439158D+00 0.1331607D+01 0.52191D-01 S 1 1.00 0.666282D+00 0.1000000D+01 S 1 1.00 0.272807D+00 0.1000000D+01 S 1 1.00 0.370920D-01 0.1000000D+01 S 1 1.00 0.16543D-01 0.1000000D+01 P 3 1.00 0.21605670D+02 -0.117370D-01 0.1100212D+01 -0.407675D+00 0.504345D+00 -0.333292D+00 P 1 1.00 0.317869D+00 0.1000000D+01 P 1 1.00 0.148150D+00 0.1000000D+01 P 1 1.00 0.221390D-01 0.1000000D+01 **** is this right so far?.....and then i get stuck with the ecp block. Here is the (very minimal) explanations provided by the Stuttgart library in conjunction with these numbers: Library keywords are of the form ECPnXY; n is the number of core electrons which are replaced by the pseudopotential, X denotes the reference system used for generating the pseudopot (X=S: single-valence-electron ion; X=M: neutral atom), and Y stands for the theoretical level of the reference data (Y=HF: Hartree-Fock; Y=WB: quasi-relativistic; Y=DF: relativistic). For one- or two-valence electron atoms SDF is a good choice, while otherwise MWB (or MDF) is recommended. The same keyword applies to the set of pseudopot parameters and the corresponding optimized valence basis sets. For each pseudopot, the keyword is immediately followed by 4 parameters: the number of core electrons, the number of l-projectors (lmax), a zero for scalar-relativistic ECP's, and the total number of parameters listed below the commentary line. The latter parameters provide information on V(lmax) first, and then for the semi-local V(l) in the order l=0,1,2,.., lmax-1. For each l, the number of terms of the form A(i)*r**(n(i)-2)*exp(a(i)*r**2) is given first, and then the parameters specifying the individual terms in the sequence n(1),a(a),A(1);n(2)a(2),A(2);.... For each valence basis set of a specified symmetry (s, p, d, ...), the number of exponents is specified first, then the number of recommended contractions and the contraction patterns (n.m defines the range of primitives to be contracted). On the following lines, the exponents of the primitives are given first, and afterwards the sets of contraction coefficients. ---end of library explanations---- From tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de Fri Feb 28 11:26:19 1997 Received: from ns1.DKFZ-Heidelberg.de for tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de by www.ccl.net (8.8.3/950822.1) id LAA26982; Fri, 28 Feb 1997 11:16:43 -0500 (EST) Received: from mbp-sgi7.inet.dkfz-heidelberg.de (mbp-sgi7.inet.dkfz-heidelberg.de [193.174.48.96]) by ns1.DKFZ-Heidelberg.de (8.7.3/DKFZ-8.6.4) with ESMTP id RAA17799 for ; Fri, 28 Feb 1997 17:14:40 +0100 (MET) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id RAA19664 for chemistry@www.ccl.net; Fri, 28 Feb 1997 17:12:49 +0100 From: "Emadeddin Tajkhorshid" Message-Id: <9702281712.ZM19662@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Fri, 28 Feb 1997 17:12:49 +0100 Reply-To: E.Tajkhorshid@DKFZ-Heidelberg.de X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net (Computational Chemistry List) Subject: Double bond rotation Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers I wonder to know about any reference of experimentally measured or theoretically calculated values for the rotation around a double bond. Although any source of data is highly appreciated, my special interest is about the rotational barriers in neutral and charged polyene structures. Thanx in advance -- Emad ********************************************************************* E. Tajkhorshid German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 P.O.Box 101949 Email: E.Tajkhorshid@DKFZ-Heidelberg.de 69009 Heidelberg, FRG *********************************************************************** * "Never express yourself more clearly than you think." -Niels Bohr * *********************************************************************** From plin@chemvx.tamu.edu Fri Feb 28 16:26:12 1997 Received: from chemvx.chem.tamu.edu for plin@chemvx.tamu.edu by www.ccl.net (8.8.3/950822.1) id PAA28665; Fri, 28 Feb 1997 15:47:06 -0500 (EST) Received: from warbird.chem.tamu.edu ([165.91.176.59]) by chemvx.chem.tamu.edu (Netscape Mail Server v2.02) with SMTP id AAA47 for ; Fri, 28 Feb 1997 14:45:49 -0600 Sender: plin@chemvx.tamu.edu (Lin Ping) Message-ID: <33174434.167E@chemvx.tamu.edu> Date: Fri, 28 Feb 1997 14:46:44 -0600 From: Lin Ping Organization: Department of Chemistry X-Mailer: Mozilla 3.01Gold (X11; I; IRIX64 6.1 IP26) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: CCL:ECP for Zr in G94 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I want to use ECP in Gaussian 94 for (ZrO2)4 I tried the LanL2DZ. But what I got is a serials of " No unpruned grid is available for this atom. No unpruned grid is available for this atom. No unpruned grid is available for this atom. No unpruned grid is available for this atom. " Does anyone met this kind of problem before? Or can you tell me what is happening and how to correct it? Thanks, LIN Ping -- Department of Chemistry Phone No. : 409-268-2666 Texas A&M University E-mail : plin@chemvx.tamu.edu College Station TX 77843-3255 plin@warbird.chem.tamu.edu URL: http://http.tamu.edu/~p0l1112/