From chemistry-request&$at$&server.ccl.net Mon Apr 7 10:40:10 2003 Received: from evans.univer.kharkov.ua ([80.92.225.132]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h37Edpu12447 for ; Mon, 7 Apr 2003 10:39:51 -0400 Received: from spin.univer.kharkov.ua (spin.univer.kharkov.ua [192.168.213.252]) by evans.univer.kharkov.ua (8.12.8p1/8.12.5) with SMTP id h37EdldQ011526 for ; Mon, 7 Apr 2003 17:39:47 +0300 Received: by spin.univer.kharkov.ua with Microsoft Mail id <01C2FD2C.B6291810: at :spin.univer.kharkov.ua>; Mon, 7 Apr 2003 17:39:59 +0200 Message-ID: <01C2FD2C.B6291810 #at# spin.univer.kharkov.ua> From: "sergey i. kotelevskii" To: "'CCL community'" Subject: FW: Lithium basis sets for DFT Date: Mon, 7 Apr 2003 17:39:58 +0200 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="---- =_NextPart_000_01C2FD2C.B62C2550" ------ =_NextPart_000_01C2FD2C.B62C2550 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable ---------- From: sergey i. kotelevskii Sent: Monday, April 07, 2003 12:33 PM To: 'CCL community' Subject: FW: Lithium basis sets for DFT ---------- From: sergey i. kotelevskii Sent: Monday, April 07, 2003 12:32 PM To: 'Laurence Cuffe' Subject: RE: Lithium basis sets for DFT Dear Laurence, It'd be good to know more about the sort of inconsistency you've been = getting. Some time ago I encountered similar troubles with Li-bearing = molecules. In particular, essential differences in charge distribution = occur in B3LYP when going from 6-311++G** (=3D6-311++G(d,p) to = 6-311++G(2d,2p) basis. If I understand correctly, there are no = high-level correlation methods competable with DFT in treating large = molecules of ca. 15 heavy atoms. As for the basis sets... I'd recommend = trying cc-pVDZ and/or cc-pVTZ for you correlated calculations, although = I am not sure about their consistency with DFT. Please find attached a = piece of cc-pVNZ for Li (still unpublished) from the D. Feller's = database at EMSL and the last update due to D. Woon, T. Dunning and K. = Peterson. For further information (e.g. cc-pVDZ) look at: = http://www.emsl.pnl.gov:2080/forms/basisform.html. Best regards, Serghey =20 ---------- From: Laurence Cuffe Sent: Sunday, April 06, 2003 1:46 PM To: chemistry -x- at -x- ccl.net Subject: CCL:Lithium basis sets for DFT Dear All I have been getting inconsistent results for lithium complexes the 6-31+g* or 6-311++G** basis sets and either b3lyp or Handys BHandHLYP functionals in G98. The other atoms in my molecules=20 are C, O, N, and H. Can anyone recommend any other=20 computational methods or basis sets worth trying for systems=20 containing up to 15 heavy atoms and 20 hydrogens All the best Laurence Cuffe. *************************************************************************= *************** Serghey I. Kotelevskii, Department of Theoretical Chemistry and Astrochemistry, Research Institute for Chemistry, Kharkiv VNKarazin National University, Kharkiv, Ukraine E-mail: kotelevskiy*- at -*univer.kharkov.ua ------ =_NextPart_000_01C2FD2C.B62C2550 Content-Type: text/html; name="basis_Li_GAU94.html" Content-Transfer-Encoding: quoted-printable

EMSL Basis Set = Library
Generated Thu Mar 20 04:33:42 PST 2003

!
BASIS=3D"cc-pVTZ"
 LI  0
 S   9  1.00
       5988.00000         0.133000000E-03
       898.900000         0.102500000E-02
       205.900000         0.527200000E-02
       59.2400000         0.209290000E-01
       19.8700000         0.663400000E-01
       7.40600000         0.165775000   =20
       2.93000000         0.315038000   =20
       1.18900000         0.393523000   =20
      0.479800000         0.190870000   =20
 S   9  1.00
       5988.00000        -0.210000000E-04
       898.900000        -0.161000000E-03
       205.900000        -0.820000000E-03
       59.2400000        -0.332600000E-02
       19.8700000        -0.105190000E-01
       7.40600000        -0.280970000E-01
       2.93000000        -0.559360000E-01
       1.18900000        -0.992370000E-01
      0.479800000        -0.112189000   =20
 S   1  1.00
      0.750900000E-01      1.00000000   =20
 S   1  1.00
      0.283200000E-01      1.00000000   =20
 P   3  1.00
       3.26600000         0.863000000E-02
      0.651100000         0.475380000E-01
      0.169600000         0.209772000   =20
 P   1  1.00
      0.557800000E-01      1.00000000   =20
 P   1  1.00
      0.205000000E-01      1.00000000   =20
 D   1  1.00
      0.187400000          1.00000000   =20
 D   1  1.00
      0.801000000E-01      1.00000000   =20
 F   1  1.00
      0.182900000          1.00000000   =20
 ****