Subject: summary: Palladium basis set

From: Gabriele VALERIO <[email-masked]>
Date: Mon, 17 Feb 1997 17:03:45 +0100

Dear CCL members,

a few days ago I posted the following message:

> I am looking for an extended gaussian basis set for Pd. Any hint? I
> already checked the EMSL GAUSSIAN BASIS SET repository, but
> unfortunately with no success.

Here is a summary of the replies I got.

Thanks to Valentin P. Ananikov, John Waite, Kai-hua Xiang, Nathalie
Godbout, and Mariusz Klobukowski.

**1***************************
From:  "Ananikov V.P" <[email-masked]>

Dear Gabriele,

You may look to the MOLPRO homepage : http://tcpc.bham.ac.uk/molpro/

and search MOLPRO basis set library:
              http://tcpc.bham.ac.uk/molpro/basisform.html

I am also interesting in extended basis sets for Pd and Pt, please
send me the useful information obtained or prepare a summary to CCL.

best wishes,
Valentin.

**2*************************
From:  John Waite <[email-masked]>

 Hi Gabriele,
   Where is the EMSL Gaussian Basis Set Repository, from where can I get
 information about it - finding and submitting basis sets?

   Below is an optimized Pd triple zeta set:
                                                                                
Pd (18S13P7D)  SCF OPT   + 1F MP2 OPT. SINGLET S
                                                                                
S   1  
1.0                                                                     
    8.621460384597691D+06   1.0
S   1  
1.0                                                                     
    1.309884464679060D+06   1.0
S   1  
1.0                                                                     
    3.040148132150895D+05   1.0
S   1  
1.0                                                                     
    8.809818319986472D+04   1.0
S   1  
1.0                                                                     
    2.943026930706009D+04   1.0
S   1  
1.0                                                                     
    1.088990150399932D+04   1.0
S   1  
1.0                                                                     
    4.351264179972321D+03   1.0
S   1  
1.0                                                                     
    1.848376963019725D+03   1.0
S   1  
1.0                                                                     
    8.203798914957901D+02   1.0
S   1  
1.0                                                                     
    3.851217378511015D+02   1.0
S   1  
1.0                                                                     
    1.899873385156761D+02   1.0
S   1  
1.0                                                                     
    7.951988924568433D+01   1.0
S   1  
1.0                                                                     
    3.892553407046360D+01   1.0
S   1  
1.0                                                                     
    1.939244230000000D+01   1.0
S   1  
1.0                                                                     
    7.725099799999997D+00   1.0
S   1  
1.0                                                                     
    4.677798499760055D+00   1.0
S   1  
1.0                                                                     
    1.226530374757458D+00   1.0
S   1  
1.0                                                                     
    5.246318707764111D-01   1.0
P   1  
1.0                                                                     
    1.908505359495027D+04   1.0
P   1  
1.0                                                                     
    4.521563997749495D+03   1.0
P   1  
1.0                                                                     
    1.466855809009791D+03   1.0
P   1  
1.0                                                                     
    5.589906820047312D+02   1.0
P   1  
1.0                                                                     
    2.357194170000000D+02   1.0
P   1  
1.0                                                                     
    1.061586260000000D+02   1.0
P   1  
1.0                                                                     
    4.997684662304399D+01   1.0
P   1  
1.0                                                                     
    2.396134399999999D+01   1.0
P   1  
1.0                                                                     
    1.130140800000000D+01   1.0
P   1  
1.0                                                                     
    5.407817494846679D+00   1.0
P   1  
1.0                                                                     
    2.320187413910158D+00   1.0
P   1  
1.0                                                                     
    1.016362748810741D+00   1.0
P   1  
1.0                                                                     
    3.936718366948669D-01   1.0
D   1  
1.0                                                                     
    2.127518451218833D+02   1.0
D   1  
1.0                                                                     
    6.234838154727529D+01   1.0
D   1  
1.0                                                                     
    2.244739693888320D+01   1.0
D   1  
1.0                                                                     
    8.544904320686590D+00   1.0
D   1  
1.0                                                                     
    3.125323179255520D+00   1.0
D   1  
1.0                                                                     
    1.060813992479790D+00   1.0
D   1  
1.0                                                                     
    2.855955909260930D-01   1.0
F   1  
1.0                                                                     
    1.071167344384120D+00  
1.0                                                 
                                                                                
   Best wishes,
      
John                                                                                

**3***********************
From:  Kai-hua Xiang <[email-masked]>

    Is ECP basis sets useful for you? Please try "SBKJC VDZ ECP".

Best Regards!

**4***********************
From:  Nathalie Godbout <[email-masked]>

Bonjour Gabriele,

  Il existe une base de type DZVP pour le
palladium dans la banque de donnee EMSL. Je ne
sais pas si elle te sera utile puisque je ne sais
pas a quel niveau de theorie tu comptes faire le
calcul. Celle dont je te parle a ete optimisee dans 
le formalisme de la theorie de la fonctionnelle de la
densite au niveau LSD (Local Spin Density). Bien qu'elle
soit de type DZVP, tu pourrais la decontracter pour tes
besoins et en faire une TZVP, QZVP etc. N'hesite pas
a me contacter a nouveau si tu as d'autres questions.

Nathalie Godbout

**5***********************
From:  Mariusz Klobukowski <[email-masked]>

Reference:
 
S. Huzinaga, M. Klobukowski, Chem Phys Lett 212 (1993) 260 - 264
 
"Well-tempered Gaussian basis sets for the calculation
 of matrix Hartree-Fock wavefunctions"

 PD 1S (25S,20P,17D ; 27 ZETAS)    WT FORMULA 6
 
    Total energy    Potential energy      Kinetic energy    2-electron
energy
     -4937.920897        -9875.843750         4937.922850        
1895.362200
 
 Virial (Pot/Kin)
     -1.999999605
 
     Orbital symmetry              1s               2s               3s
             Energy           -873.31575       -127.96640      
-24.208948
             Exponent
  1:  1s  0.13062629E+09     0.43399291E-06  -0.13949388E-06 
-0.60175397E-07
  2:  1s   27498757.         0.23082352E-05  -0.74168213E-06 
-0.31977630E-06
  3:  1s   6605763.6         0.12955651E-04  -0.41646503E-05 
-0.17967941E-05
  4:  1s   1794880.2         0.59940673E-04  -0.19261900E-04 
-0.83044012E-05
  5:  1s   546036.04         0.24257643E-03  -0.78013789E-04 
-0.33663388E-04
  6:  1s   183890.14         0.86389850E-03  -0.27792366E-03 
-0.11982500E-03
  7:  1s   67732.003         0.27564314E-02  -0.88939040E-03 
-0.38401422E-03
  8:  1s   26948.965         0.79789472E-02  -0.25865005E-02 
-0.11160715E-02
  9:  1s   11441.836         0.21153222E-01  -0.69485528E-02 
-0.30084067E-02
 10:  1s   5124.1663         0.51306476E-01  -0.17277400E-01 
-0.74918729E-02
 11:  1s   2395.1302         0.11199370      -0.39817812E-01 
-0.17436644E-01
 12:  1s   1157.6121         0.21015796      -0.82688583E-01 
-0.36628119E-01
 13:  1s   573.94929         0.30822085      -0.14764484     
-0.67581532E-01
 14:  1s   290.00944         0.29122984      -0.19108460     
-0.91507997E-01
 15:  1s   148.55907         0.12723210      -0.88046748E-01 
-0.46938033E-01
 16:  1s   76.835850         0.14107354E-01   0.27789179      
0.17940377
 17:  1s   40.001056         0.10826853E-02   0.56377076      
0.49460923
 18:  1s   20.914449        -0.48323655E-03   0.30924718      
0.35383547
 19:  1s   10.964768         0.30072810E-03   0.40811351E-01 
-0.41018248
 20:  1s   5.7578601        -0.27688622E-03   0.29095595E-02 
-0.75226855
 21:  1s   3.0263932         0.17893902E-03  -0.66840331E-03 
-0.21745919
 22:  1s   1.5914853        -0.11026157E-03   0.31531488E-03 
-0.16470146E-01
 23:  1s  0.83711076         0.63909154E-04  -0.29701958E-03  
0.44928900E-05
 24:  1s  0.44035951        -0.26853460E-04   0.10016186E-03 
-0.13196845E-02
 25:  1s  0.23165830         0.64953464E-05  -0.27628142E-04  
0.18449617E-03
 
     Orbital symmetry              4s
             Energy           -3.5871889
             Exponent
  1:  1s  0.13062629E+09     0.24699522E-07
  2:  1s   27498757.         0.13126951E-06
  3:  1s   6605763.6         0.73749207E-06
  4:  1s   1794880.2         0.34090459E-05
  5:  1s   546036.04         0.13816976E-04
  6:  1s   183890.14         0.49192351E-04
  7:  1s   67732.003         0.15762412E-03
  8:  1s   26948.965         0.45830247E-03
  9:  1s   11441.836         0.12353490E-02
 10:  1s   5124.1663         0.30798065E-02
 11:  1s   2395.1302         0.71745644E-02
 12:  1s   1157.6121         0.15122848E-01
 13:  1s   573.94929         0.28037472E-01
 14:  1s   290.00944         0.38392648E-01
 15:  1s   148.55907         0.20015108E-01
 16:  1s   76.835850        -0.79443245E-01
 17:  1s   40.001056        -0.23461035
 18:  1s   20.914449        -0.17890777
 19:  1s   10.964768         0.24517423
 20:  1s   5.7578601         0.74536031
 21:  1s   3.0263932         0.20158440
 22:  1s   1.5914853        -0.61047809
 23:  1s  0.83711076        -0.60494533
 24:  1s  0.44035951        -0.18889412
 25:  1s  0.23165830        -0.20061858E-01
 
     Orbital symmetry              2p               3p               4p
             Energy           -118.53093       -20.374129      
-2.3299733
             Exponent
  1:  2p   183890.14         0.45164213E-05   0.20293574E-05 
-0.78683602E-06
  2:  2p   67732.003         0.17060077E-04   0.75432193E-05 
-0.28952988E-05
  3:  2p   26948.965         0.86748624E-04   0.39034043E-04 
-0.15143090E-04
  4:  2p   11441.836         0.35071994E-03   0.15585339E-03 
-0.59966559E-04
  5:  2p   5124.1663         0.13379482E-02   0.60272953E-03 
-0.23363714E-03
  6:  2p   2395.1302         0.46270202E-02   0.20752007E-02 
-0.80050262E-03
  7:  2p   1157.6121         0.14809625E-01   0.67570579E-02 
-0.26234160E-02
  8:  2p   573.94929         0.42853995E-01   0.19785618E-01 
-0.76759157E-02
  9:  2p   290.00944         0.10931455       0.52473102E-01 
-0.20553695E-01
 10:  2p   148.55907         0.22654259       0.11348797     
-0.44691481E-01
 11:  2p   76.835850         0.34413901       0.18497960     
-0.74204102E-01
 12:  2p   40.001056         0.30545852       0.14316773     
-0.54634744E-01
 13:  2p   20.914449         0.11767075      -0.13108042      
0.73669045E-01
 14:  2p   10.964768         0.14134291E-01  -0.46591587      
0.25939695
 15:  2p   5.7578601         0.80583511E-03  -0.42724392      
0.27089351
 16:  2p   3.0263932        -0.27978605E-04  -0.11227888     
-0.14381109
 17:  2p   1.5914853        -0.43277032E-04  -0.10856630E-01 
-0.46767569
 18:  2p  0.83711076        -0.30738973E-04   0.21058205E-03 
-0.40990441
 19:  2p  0.44035951        -0.48976264E-05  -0.83615122E-03 
-0.15886298
 20:  2p  0.23165830        -0.50003329E-05   0.81206862E-04 
-0.35444587E-01
 
     Orbital symmetry              3d               4d
             Energy           -13.363283      -0.33590912
             Exponent
  1:  3d   2395.1302         0.10914032E-03   0.32840930E-04
  2:  3d   1157.6121         0.30392375E-03   0.89872075E-04
  3:  3d   573.94929         0.15989174E-02   0.48235654E-03
  4:  3d   290.00944         0.61095912E-02   0.18284155E-02
  5:  3d   148.55907         0.22033385E-01   0.66786304E-02
  6:  3d   76.835850         0.65335244E-01   0.19874792E-01
  7:  3d   40.001056         0.15955012       0.49443837E-01
  8:  3d   20.914449         0.28272376       0.86138132E-01
  9:  3d   10.964768         0.35065063       0.10144552
 10:  3d   5.7578601         0.25793448       0.35472612E-01
 11:  3d   3.0263932         0.84925535E-01  -0.14271665
 12:  3d   1.5914853         0.11747247E-01  -0.28392514
 13:  3d  0.83711076         0.31531558E-03  -0.30825596
 14:  3d  0.44035951         0.40453627E-03  -0.25075407
 15:  3d  0.23165830        -0.18622170E-03  -0.17403025
 16:  3d  0.12186891         0.99089915E-04  -0.86315939E-01
 17:  3d  0.64111928E-01    -0.29171739E-04  -0.33599139E-01

end of summary

****************

I would give another reference I know: the Stuttgart basis set 
(http://www.theochem.uni-stuttgart.de).
And here is the www address of the EMSL GAUSSIAN BASIS SET repository:
http://www.emsl.pnl.gov:2080/forms/basisform.html

				Gabriele

-- 
Dr.  Gabriele VALERIO                  
Laboratoire de Materiaux Catalytiques
et Catalyse en Chimie Organique
UMR 5618 ENSCM-CNRS
Ecole Nationale Superieure de Chimie   Tel: 33-4-67144396
8, rue de l'Ecole Normale              Fax: 33-4-67144349
34296 Montpellier cedex 5 (FRANCE)  mailto:[email-masked]