RHENIUM


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


R.B. Ross, J.M. Powers, T. Atashroo, W.C. Ermler, L.A. LaJohn,
and P.A. Christiansen, J. Chem. Phys., 93, 6654 (1990).

Rhenium Relativistic Effective Potential and Basis set including the 5d, 6s, and 6p subshells in the valence space. Note, the larger valence space potential will give more accurate results.


Basis Set

     Expn.	C(n=5)		C(n=6)

			       (-0.2722)
     0.3520			-0.5127
s    0.1210			 0.9356
     0.0407			 0.4396

			       (-0.2166)
     0.5717			-0.1005
p    0.1339			 0.6090
     0.0460			 0.5125

	       (-0.4323)
     1.0631	 0.4280
d    0.4131	 0.4798
     0.1660	 0.2399
     0.0671	 0.0439

Potential

     n     Expn.      C (AREP)      C (SO)

     2    0.761800   12.201304
     2    0.851300  -58.661792
     2    1.069200  154.635800
s-g  2    1.464800 -191.600741
     2    2.103800  181.256758
     2    2.931200  -75.588248
     1    4.980600   44.001100
     0   14.679800    6.719489
  
     2    0.535700   38.365738   -0.908772
     2    0.602700 -120.067384   -0.617294
     2    0.748700  213.545375   11.430696
p-g  2    0.984600 -236.234452  -18.624277
     2    1.248100  130.948289    7.203769
     2    5.425700   66.509530   -4.195978
     1   11.567000   48.348118   -0.464346
     0   31.936500    5.649830   -0.101244
  
     2    0.260100   -0.136305   -0.018356
     2    1.422900   76.105383   -5.528375
     2    1.183200  -25.865706    2.269919
d-g  2    1.911300 -131.805305    5.049774
     2    2.738100  203.931905    1.252613
     2    3.772200 -130.431261   -4.475003
     1    6.408800   53.739619    0.241857
     0   28.947100    6.906219   -0.040162
  
     2    0.455400   42.603733    0.339242
     2    0.516100 -132.345780   -1.180544
     2    0.647600  197.703945    1.857770
f-g  2    0.857600 -187.960634   -1.637826
     2    1.096500   99.533693    0.696904
     2    4.661500   50.981295   -0.063977
     1   10.156600   43.489905    0.016260
     0   28.486200    4.849675   -0.003282
  
     2    0.744600   -0.809024   -0.024539
     2    1.802000   -8.501442    0.044483
     2    4.823900  -29.580822   -0.056560
g    2   12.784400 -101.492371    0.337381
     2   42.995400 -235.578426   -0.015647
     1  128.289300  -49.221653    1.607873

Rhenium Relativistic Effective Potential and Basis set including the 5s, 5p, 5d, and 6s subshells in the valence space.


Basis Set

     Expn.	C(n=5)		C(n=6)

		(-3.6750)	(-0.2724)
     2.6760	 -0.7116	  0.2875
     1.1100	  1.0791	 -0.5700
s    0.6429	  0.4061	 -0.2168
     0.1173	  0.0821	  0.5643
     0.04592	 -0.0308	  0.5997

		(-2.1107)
     3.1417	 -0.4012
     1.9360	  0.5184
p    0.8283	  0.6122
     0.3795	  0.2303
     0.1476	  0.0207

		(-0.4307)
     1.0623	  0.4301
d    0.4147	  0.4736
     0.1673	  0.2434
     0.0677	  0.0451

Potential

     n     Expn.      C (AREP)      C (SO)

     2    2.362100  -44.266723
     2    2.729400  129.196064
     2    3.675400 -242.927585
s-g  2    5.532100  501.745842
     2    8.983400 -445.970476
     2   15.255900  394.006913
     1   50.813300   26.496069
     0   35.465500    6.669765
  
     2    2.034700  -40.030345    3.317040
     2    2.358100  126.643558   -7.447910
     2    3.057100 -228.627158    2.741776
p-g  2    4.399100  402.922173   23.849279
     2    6.618500 -364.569102  -41.306381
     2   10.012100  314.119103   13.224073
     1   25.282200   41.137712   -5.291128
     0   38.699400    5.777649   -0.050536
  
     2    1.339800  -19.841508   -0.205758
     2    1.501700   41.829875    0.632550
     2    2.264500 -115.674752   -4.054405
d-g  2    3.066900  256.138969   12.793898
     2    4.502200 -264.056475  -17.749115
     2    6.764600  231.046656    9.530606
     1   15.221600   28.693194   -0.652496
     0   21.538200    7.876353    0.037728
  
     2    1.481400  -69.016502    3.619968
     2    1.685900  172.233712   -7.575391
     2    2.112300 -173.363403    6.182849
f-g  2    2.640400   97.755451   -2.328535
     2    9.641300   78.554238    0.491926
     2   24.781000  126.521916   -0.590007
     1   57.283400   37.845570    0.112229
     0  142.223300    0.796493   -0.005023
  
     2    1.344200   -0.630063   -0.010051
     2    3.636300  -10.514891   -0.119063
g    2    9.456500  -58.952091    0.079084
     2   25.358200 -115.019417    0.964845
     2   83.407700 -347.158553    1.139374
     1  276.780700  -49.267783    3.475996