FW: Lithium basis sets for DFT



 ----------
 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** (=6-311++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 piece of cc-pVNZ for Li (still unpublished) from the D. Feller's database at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
 ----------
 From: 	Laurence Cuffe
 Sent: 	Sunday, April 06, 2003 1:46 PM
 To: 	chemistry \\at// 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
 are C, O, N, and H.  Can anyone recommend any other
 computational methods or basis sets worth trying for systems
 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
 
Title: Meta Data

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

!
 BASIS="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
        2.93000000         0.315038000
        1.18900000         0.393523000
       0.479800000         0.190870000
  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
  S   1  1.00
       0.750900000E-01      1.00000000
  S   1  1.00
       0.283200000E-01      1.00000000
  P   3  1.00
        3.26600000         0.863000000E-02
       0.651100000         0.475380000E-01
       0.169600000         0.209772000
  P   1  1.00
       0.557800000E-01      1.00000000
  P   1  1.00
       0.205000000E-01      1.00000000
  D   1  1.00
       0.187400000          1.00000000
  D   1  1.00
       0.801000000E-01      1.00000000
  F   1  1.00
       0.182900000          1.00000000
  ****