
############################################################################

     small (60e) core semilocal relativistic PP for plutonium
     optimized for the "valence" (5f6d7s(7p)) shells 
     Aces II/CFOUR format is assumed. 
     the same definition of effective SO operator
     is used by Columbus, NWChem, Gaussian codes

     by N Mosyagin

############################################################################

pu gatchina
#################################################
# val-like small-core  34 ve shape-consistent   #
#################################################
*
      ncore=  60    lmax= 4    lsomax= 4
#        coefficient   r^n          exponent
g                                                                               
  -24.81795761664398      1   515.7413954246900     
   66.79225996142486      1   374.6471733599472     
  -53.35944253898924      1   275.1219649035849     
  -10.55983181291958      1   90.37700022465395     
  -2.327415335603291      1   63.92308601751426     
  -16.53699436744500      1   22.13779607432659     
  -6.823738924940699      1   11.68532364940523     
 -0.8408900817248650      1   4.927495241866356     
 -0.1042485621879363E-003 1  0.1005731119733217     
 -0.1531351027610531E-004 1  0.1436043174738562E-001
 -0.1926913427159724E-006 1  0.4970762799236493E-002
s-g                                                                             
  10.00000000000000          0   1.271649254099606      
  138.8078810832185          1   70.42343691950541      
 -314.3613383696666          1   50.41222088051617      
  240.4905782948763          1   36.28944060339550      
 -967.3031745809931          2   16.18865625553464      
  1401.634634479304          2   12.00680900554773      
 -523.0491973703656          2   8.872383272514789      
 -20.80148322124390          2   2.285473182573277      
 -2.231867730153856          2   1.270862129947269      
  0.7602122061489856E-006    2   0.8626716178492386E-003 
p-g                                                                             
   9.000000000000000       0  0.3983707868826755E-001
   29.63273039947744       1   115.2010817570827     
  -88.80481660216492       1   28.98020260240116     
   368.5960047710178       1   19.44024413706529     
  -738.9905732709813       1   12.72520941808247     
   739.4010731641465       1   9.155116483471414     
  -265.5406248062063       1   6.290318755914975     
   45.71394092705309       1   3.462254807260114     
  -20.28328050739151       1   2.066087671909926     
  0.2459379191900553       1  0.8051678377549161     
  -4.582133620188642       1  0.5164439567304417     
  -2.069423534899670       1  0.1884960772405063     
  -1.195014584328419       1  0.1090513646976599     
  -1.617748129604479       1  0.6442411818060850E-001
 -0.1585117578213726       2  0.4914389535352681E-001
 -0.5315757863172621E-002  2  0.3088691999553259E-001
d-g                                                                             
     7.000000000000000    0  0.6100127301991043    
     53.97395441758403    1   125.4339202246844    
     245.7762211400075    2   34.94605209265055    
     134.5237741555184    2   6.391372430231558    
    -96.50239334657090    2   4.365384092225346    
     19.84222842118470    2   3.058841526554136    
    -7.237027897770531    2   2.128946376824788    
    -7.191702127943699    2   1.465136194456765    
    -2.583081488057999    2  0.7471615561215318    
f-g                                                                             
    4.000000000000000    0  0.8372921420649635       
   -236.4104219610090    1   12.22135434032472       
    304.9410508638794    1   8.698056701719810       
   -551.6944731589610    2   7.042613095045049       
    267.9091184306526    2   4.987551518199230       
   -71.37554941253256    2   3.518123391755501       
   -2.779607546107229    2   1.088373065921861       
*
p-SpinOrbit
    2.23098186251417  1    115.2010817571
  -41.70411938748362  1     28.9802026024
  105.93141683216953  1     19.4402441371
  -88.92886980072460  1     12.7252094181
  -30.25165098785995  1      9.1551164835
   74.87401271693427  1      6.2903187559
  -28.31224579795829  1      3.4622548073
    9.71492144875735  1      2.0660876719
   -2.80000722031036  1      0.8051678378
    1.65706798531740  1      0.5164439567
   -0.59884571042615  1      0.1884960772
    0.63892236074692  1      0.1090513647
   -0.34133728356877  1      0.0644241182
    0.02706540814480  2      0.0491438954
   -0.00348100122951  2      0.0308869200
d-SpinOrbit
   0.19872295856677  1    125.4339202247 
   2.10861259920603  2     34.9460520927 
  -4.56656656953128  2      6.3913724302 
  10.01135466340056  2      4.3653840922 
  -5.91226543841767  2      3.0588415266 
   1.77025307709846  2      2.1289463768 
  -0.25439793189398  2      1.4651361945 
   0.00453595206374  2      0.7471615561 
f-SpinOrbit
   0.94850302866585  1     12.2213543403 
  -0.98159916155107  1      8.6980567017 
  -0.23679109313109  2      7.0426130950 
   1.16296057025985  2      4.9875515182 
  -0.18321549232808  2      3.5181233918 
   0.00134927924733  2      1.0883730659 
g-SpinOrbit
   3.73988225380890  1    515.7413954247 
 -12.07563358126208  1    374.6471733599 
  10.59331682707286  1    275.1219649036 
  -0.34331273740261  1     90.3770002247 
   0.49963477090932  1     63.9230860175 
   0.10284233929512  1     22.1377960743 
  -0.01711801854738  1     11.6853236494 
   0.01048242629541  1      4.9274952419 
   0.00004197995746  1      0.1005731120 
   0.00000120626196  1      0.0143604317 
   0.00000027618097  1      0.0049707628 
*

###########################################################################

     RDFT (10s9p8d6f2g)/[8s8p6d5f2g] basis set for Pu
     to be used with the full (spin-dependent)  version
     of small (60e) core semilocal relativistic pp 
     optimized for the "valence" (5f6d7s(7p)) shells (see above)
     Pu  SO GHF energy  -551.882228

     by a zaitsevskii

     diffuse and high-l functions from
     Roos, B.O. et al., Chem. Phys. Lett.  409, 295–299 (2005)
     Kuechle, W. et al., Stuttgart RLC ECP. EMSL basis set library, 
     https://bse.pnl.gov/bse/portal.

###########################################################################
   exp             coef
            s          
 12.26284      -1.00936
  8.42592       3.15408
  6.28453      -1.77647
 
  2.41967       1.

  1.31037       1.
 
  0.54142       1.

  0.27469       1.

  0.13323       1.

  0.04758       1.

  0.01903       1.

            p
 12.02832      0.154601 -0.172209
  8.21713     -1.284307  0.918351
  6.84761      1.152103 -0.599651
 
  2.62469      1.

  1.10696      1.
   
  0.49534      1.
   
  0.21029      1.
   
  0.08411      1.
   
  0.03365      1.
    
           d
 24.44269     0.0414229
  8.46872     0.7704457
  1.85291    -3.5618662
   1  d
  3.97938     1.
   1  d
  0.76585     1.
   1  d
  0.29740     1.
   1  d
  0.11896     1.
   1  d
  0.04758     1.

           f
  5.10153     0.120133
  2.32930     0.266136
  
  1.07971     1.

  0.489540    1.
   
  0.210290    1.
   
  0.084110    1.

           g
  1.59000     1.
   
  0.45000     1.

############################################################################
