Summary: SDD for La+++ iin Gaussian 98

From: VITORGE Pierre 094605 <vitorge (+ at +) azurite.cea.fr>
Subject: Summary: SDD for La+++ iin Gaussian 98
Date: Tue, 4 Feb 2003 10:03:21 +0100
 I received the following information (also, see below the copy of the
 e-mails), The Net was bloked just after I sent my question, I hope I
 received all the answers (please re-send it, if you are not in the summary).
 Discussing with F.-Y. Dupradeau, I got Publication.
 Cao & Dolg J. Chem. Phys. (2001) 115, 7348-7355
 and downlooaded  ref.25 of this publication from
 http://www.aip.org/pubservs/epaps.html
 ECP are in MOLPRO format, however I should get them in Gaussian94 format
 > from
 http://www.emsl.pnl.gov:2080/forms/basisform.html
 These ECP have been slightly corrected in Publication
 Cao & Dolg J. Chem. Phys.118, 2, 487-496 (2003)
 _________
 SUMMARY
 _____
 25 jan. 2003 09:01,  F.-Y. Dupradeau
 ECP/basis set par default dans g98:
 - Stuttgart group: Basis set: SDDAll; ECP: SDD
 - Stevens group: Basis set: CEP-31; ECP: CEP
 web
  http://www.emsl.pnl.gov:2080/forms/basisform.html
  - Ross group (CRENBL ECP  (+ at +)
 http://www.emsl.pnl.gov:2080/forms/basisform.html )
 - Stuttgart (+ rescent)
 ______
  25 jan. 2003 13:02 Sean Hughes
 "the Stutgart Pseudopotential [...](SDD) [...] predefined in Gaussian is
 the
 Small Core ECP... the Small Core ECP is at times problematic whereas the
 Large Core ECPs converge rather nicely.  A list of ECPs for La can be found
 on the EMSL website at: http://www.emsl.pnl.gov:2080/forms/basisform.html
  There you can find other ECPS or basis sets for La
 ______
  25 jan. 2003 13:02 Mark Russell
 Lanl2DZ, should be the best for Ln3+.
 Lanl2MB is a large core, while lanl2dz is a small core.
 _____________________________________________
 a typical Gaussian98 input for SDD ECP/basis set is
  #p rhf SDDAll pseudo=read opt=readFC optcyc=100 freq test
  La(H2O)+++ RHF/SDD SDDAll FREQ
  3 1
  La
  O,1,r1
  H,2,r2,1,a1
  H,2,r2,1,a1,3,180.,0
       Variables:
  r1=2.38106816
  r2=0.97698107
  a1=127.56767073
 La 0
 SDD
 O 0
 SDD
 ______
 For seeing more details on these SDD ECP/basis set in the output file, you
 can use the command line
  #p rhf SDDAll pseudo=read GFInput GFPrint
 ______
 For your own ECP/basis sets a typical input should be
  #p rhf gen pseudo=read opt=readFC optcyc=100 freq test
 after the geometry (before line "La 0" in the above input)
   La 0
  S    3 1.00
   0.5087399000D+01 -0.4172430000D+00
   0.4270978000D+01  0.8860100000D+00
   0.1915458000D+01 -0.1419752000D+01
  S    1 1.00
   0.5255960000D+00  0.1000000000D+01
  S    1 1.00
   0.2634740000D+00  0.1000000000D+01
  S    1 1.00
   0.4882000000D-01  0.1000000000D+01
  S    1 1.00
   0.2283600000D-01  0.1000000000D+01
  P    3 1.00
   0.3025161000D+01  0.5381960000D+00
   0.2382095000D+01 -0.9816400000D+00
   0.5844260000D+00  0.1239590000D+01
  P    1 1.00
   0.2603600000D+00  0.1000000000D+01
  P    1 1.00
   0.8333400000D-01  0.1000000000D+01
  P    1 1.00
   0.3027500000D-01  0.1000000000D+01
  D    3 1.00
   0.1576824000D+01 -0.9694400000D-01
   0.5923900000D+00  0.4074660000D+00
   0.2495000000D+00  0.7043630000D+00
  D    1 1.00
   0.1065130000D+00  0.1000000000D+01
  D    1 1.00
   0.4583100000D-01  0.1000000000D+01
  ****
   O 0
  S    3 1.00
   0.1307093214D+03  0.1543289673D+00
   0.2380886605D+02  0.5353281423D+00
   0.6443608313D+01  0.4446345422D+00
  SP   3 1.00
   0.5033151319D+01 -0.9996722919D-01  0.1559162750D+00
   0.1169596125D+01  0.3995128261D+00  0.6076837186D+00
   0.3803889600D+00  0.7001154689D+00  0.3919573931D+00
  ****
   H 0
  S    3 1.00
   0.3425250914D+01  0.1543289673D+00
   0.6239137298D+00  0.5353281423D+00
   0.1688554040D+00  0.4446345422D+00
  ****
 La 0
 SDD
 O 0
 SDD
 _____________________________________________
 ORIGINAL E-MAILS
 >
 >
 > De: FyD [mailto:fyd (+ at +) u-picardie.fr]
 > Date: samedi 25 janvier 2003 09:01
 >
 > > Gaussian 98 include predefined Pseudopotentials. Are they OK for
 > > calculating Lanthanum?
 > > Which one can be used? SDD?
 > > Are they special options for chosing large or small core?
 > > With which basis set?
 >
 > plusieurs ECP/basis set par default dans g98:
 > - Stuttgart group: Basis set: SDDAll; ECP: SDD
 > - Stevens group: Basis set: CEP-31; ECP: CEP
 > cf page 34 of g98 user'ref. and ref 235-264
 >
 > d'autre st disponibles sur le web
 > http://www.emsl.pnl.gov:2080/forms/basisform.html mais ne
 sont pas present
 > par
 > default dans g98: il faut donc utiliser le keyword "gen" pour le
 Basis
 > set...
 > - Ross group (CRENBL ECP  (+ at +)
 > http://www.emsl.pnl.gov:2080/forms/basisform.html )
 > - Stuttgart (+ rescent)
 >
 > F.-Y. Dupradeau
 > http://www.u-picardie.fr/labo/lbpd/fyd.htm
 >
 > ________________________________________________
 > De: Mark Russell [mailto:M.L.Russell (+ at +) bath.ac.uk]
 > Date: samedi 25 janvier 2003 13:02
 >
 > > Gaussian 98 include predefined Pseudopotentials. Are they OK for
 > calculating
 > > Lanthanum?
 >
 > Should be fine.
 >
 > > Which one can be used? SDD?
 >
 > Try Lanl2DZ, should be the best for Ln3+.
 >
 > > Are they special options for chosing large or small core?
 > > With which basis set?
 >
 > Yes, Lanl2MB is a large core, while lanl2dz is a small core.
 >
 > Mark Russell
 >
 > -----Message d'origine-----
 > De:	VITORGE Pierre 094605
 > Date:	vendredi 24 janvier 2003 18:03
 > À:	'chemistry (+ at +) ccl.net'
 > Objet:	SDD for La+++ iin Gaussian 98
 >
 > Gaussian 98 include predefined Pseudopotentials. Are they OK for
 > calculating Lanthanum?
 > Which one can be used? SDD?
 > Are they special options for chosing large or small core?
 > With which basis set?
 >
 >
 > Pierre Vitorge
 > DEN Saclay DPC/SCPA/LCRE & UMR 8587 (Universite d'Evry-CNRS-CEA)
 > CEA Saclay  Bat.450 pce 157D
 > 91191 Gif sur Yvette cedex
 > France
 > tel.(+33) 169-08-32-65, secr.: (+33)169-08-32-50, fax:(+33)169-08-32-42
 > pierre.vitorge (+ at +) cea.fr
 > http://perso.club-internet.fr/vitorgen/pierre/pierre.html