Subject: Se and Te: all-electron basis sets wanted

From: Bakasov Ayaz <[email-masked]>
Date: Tue, 29 Oct 1996 09:45:19 +0100 (MET)

Dear Netters,

we hope that some of you know the answer
to our question. We would greately appreciate help.

There is a great need for all-electron basis set(s)
for Se and Te (ideal is further continuation to Po).

While 6-311G** for Se is found in Gaussian94,
does someone know anything about all-electron (non-CEP)
basis sets for Te ?

More generally, are there around all-electron basis sets
(may be even unpublished - we would gratefully cite
 any source which provides us with them) for
the 3rd and 4th rows, good quality ones?!

The nature of the problem we are dealing with
allows us not care (for the moment)
about relativistic effects.

Answers will, naturally, be summarized and posted.

Sincerely,
Ayaz Bakasov.

---

From: John Waite <[email-masked]>
Date: Tue, 29 Oct 1996 12:04:22 +0000 (GMT)

Hi Ayaz,
    I am currently optimising triple zeta + bases for the main group
 elements of row 4 of the Periodic Table, together with all of row 5
 to be published when completed.

 So below are my Se and Te, all-electron bases.

    You could also look in Huzinaga's 'Green book' and the bases of
 Harry Partridge.

    Trusting these help and good luck,
         John

Se (18S13P7D)  SCF OPT                                                          
                                                                                
0,3                                                                             
Se   0.0   0.0   0.0                                                            
                                                                                
Se 0                                                                            
S   1   1.0                                                                     
    5.967005500219366D+05   1.0
S   1   1.0                                                                     
    8.941849869576445D+04   1.0
S   1   1.0                                                                     
    2.034605218420411D+04   1.0
S   1   1.0                                                                     
    5.761621923999998D+03   1.0
S   1   1.0                                                                     
    1.880030507510481D+03   1.0
S   1   1.0                                                                     
    6.789139209999996D+02   1.0
S   1   1.0                                                                     
    2.648532010000001D+02   1.0
S   1   1.0                                                                     
    1.085390973376053D+02   1.0
S   1   1.0                                                                     
    3.385267425452839D+01   1.0
S   1   1.0                                                                     
    1.451335493389040D+01   1.0
S   1   1.0                                                                     
    4.407956588545337D+00   1.0
S   1   1.0                                                                     
    1.921579066534049D+00   1.0
S   1   1.0                                                                     
    4.723963358826513D-01   1.0
S   1   1.0                                                                     
    1.714541000000000D-01   1.0
P   1   1.0                                                                     
    4.534604708969906D+03   1.0
P   1   1.0                                                                     
    1.075013510509206D+03   1.0
P   1   1.0                                                                     
    3.470411079801183D+02   1.0
P   1   1.0                                                                     
    1.309713099908095D+02   1.0
P   1   1.0                                                                     
    5.403844308692906D+01   1.0
P   1   1.0                                                                     
    2.349734849613973D+01   1.0
P   1   1.0                                                                     
    1.028897474262754D+01   1.0
P   1   1.0                                                                     
    4.346917917456898D+00   1.0
P   1   1.0                                                                     
    1.798287898022591D+00   1.0
P   1   1.0                                                                     
    6.334269468082617D-01   1.0
P   1   1.0                                                                     
    1.677728814830268D-01   1.0
D   1   1.0                                                                     
    1.547901434229183D+02   1.0
D   1   1.0                                                                     
    4.568957701866580D+01   1.0
D   1   1.0                                                                     
    1.667547118736933D+01   1.0
D   1   1.0                                                                     
    6.572134829845468D+00   1.0
D   1   1.0                                                                     
    2.579553965204672D+00   1.0
D   1   1.0                                                                     
    9.309232744872770D-01   1.0

     GTO BASIS FOR Te
            STATE:   3P

      J.WAITE,
      THE NATIONAL HELLENIC RESEARCH FOUNDATION,
         ORGANIC CHEMISTRY INSTITUTE,
            VAS. KONSTANTINOU 48,
               ATHENS 116-35,
                  GREECE

 L                 EIGENVALUES
          EXPONENTS                    COEFFICIENTS

 S                     -1131.6248 -173.4570  -36.4520   -7.3417   -1.2970
  4.686262020789758D+06  0.000045 -0.000014 -0.000006  0.000003  0.000001
  7.016868814397455D+05  0.000347 -0.000112 -0.000050  0.000022  0.000008
  1.594284344585404D+05  0.001825 -0.000594 -0.000263  0.000117  0.000041
  4.505156433444189D+04  0.007662 -0.002498 -0.001112  0.000495  0.000174
  1.466546710745936D+04  0.027159 -0.009019 -0.004003  0.001788  0.000630
  5.293449069889583D+03  0.081764 -0.028046 -0.012590  0.005611  0.001974
  2.071488892490748D+03  0.199740 -0.075403 -0.034017  0.015266  0.005391
  8.648225051737021D+02  0.353503 -0.160585 -0.075442  0.033859  0.011918
  3.798494284487395D+02  0.350329 -0.233983 -0.114426  0.052551  0.018684
  1.723591002192273D+02  0.120730 -0.042372 -0.027051  0.011781  0.003954
  7.615257907707930D+01  0.004167  0.530471  0.410996 -0.202544 -0.072303
  3.528391300947559D+01  0.000799  0.560733  0.592490 -0.331557 -0.123287
  1.358378488881609D+01 -0.000533  0.086628 -0.484531  0.386804  0.156683
  6.892535550852062D+00  0.000282 -0.015477 -0.801251  0.897493  0.374551
  2.487688144258547D+00 -0.000121  0.004818 -0.094142 -0.623719 -0.349451
  1.176908378195005D+00  0.000061 -0.002284  0.013959 -0.796003 -0.673224
  2.822602850556357D-01 -0.000018  0.000671 -0.003663 -0.041117  0.761473
  1.345070084820375D-01  0.000009 -0.000304  0.001642  0.011029  0.533963

 P                      -162.4357  -31.7799   -5.6449   -0.9907
  1.445156080906941D+04  0.000760 -0.000351  0.000152 -0.000049
  3.426062274582398D+03  0.006531 -0.003057  0.001310 -0.000419
  1.109981592292776D+03  0.034647 -0.016375  0.007107 -0.002283
  4.218838717388739D+02  0.127100 -0.062993  0.027279 -0.008742
  1.768991500527563D+02  0.310446 -0.162688  0.072339 -0.023346
  7.901069394640879D+01  0.427742 -0.243802  0.107583 -0.034513
  3.663610677412699D+01  0.241058 -0.002930 -0.010630  0.003823
  1.641185293694340D+01  0.032153  0.533798 -0.355065  0.123127
  7.675309179937873D+00 -0.000535  0.498025 -0.295985  0.096827
  3.057236183539741D+00  0.000156  0.070629  0.559793 -0.251349
  1.295612122303268D+00 -0.000143 -0.005278  0.609921 -0.300884
  3.827472687519649D-01  0.000029  0.001922  0.061103  0.484671
  1.535170981012005D-01 -0.000011 -0.000738 -0.009601  0.668716

 D                       -23.2040   -2.7270
  3.615666534951539D+02  0.015318 -0.006135
  1.074509086450790D+02  0.104706 -0.043563
  3.973675071733074D+01  0.333309 -0.137294
  1.589843016194811D+01  0.500075 -0.201128
  6.578891273209935D+00  0.257789  0.098339
  2.463299308457708D+00  0.020053  0.607027
  8.532188781822235D-01 -0.000160  0.445375

  ENERG=  -0.6610704809530200D+04,  VIR= -0.19999987D+01,
  P.E.=-.1322141830D+05,  K.E.=0.6610713487D+04,

 Dr. John Waite,                            e-mail:  [email-masked] * or
 The National Hellenic Research Foundation,*   [email-masked]
 Organic and Pharaceutical Institute,       phone: ++30-1-7238958 (direct)
 Vas. Konstantinou 48,                      phone: ++30-1-7247913(secrtry. Mary)
 Athens 116-35,                             fax:   ++30-1-7247913
 Greece
                                       or
 NCRS "Democritos",                         phone: ++30-1-6513112-5 X219 *
 c/o Dr. G.Kordas,                          e-mail [email-masked] 
 Material Science Institute,
 Aghia Paraskevi,
 Attikis,
 Athens 153-10,
 Greece