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Format Of ECPDATA File

The parameters of the effective core potentials are specified in the file ECPDATA in the same way as the basis sets are gathered in GENBAS. As an example, the entry for Cu is given below.

ECP parameter sets for Cu

  *
  CU:ECP-10-SK
  # ECP BY STEVENS/KRAUSS FOR CU - 10 CORE ELECTRONS - LMAX = 2
  *
      NCORE = 10    LMAX = 2
  d  
    -10.00000000    1  511.9951763  
    -72.55482820    2   93.2801074
    -12.74502310    2   23.2206669
  s-d
      3.00000000    0  173.1180854
     23.83518250    1  185.2419886
    473.89304880    2   73.1517847
    157.63458230    2   14.6884157
  p-d
      5.00000000    0  100.7191369
      6.49909360    1  130.8345665
    351.46053950    2   53.8683720
     85.50160360    2   14.0989469
  *
  CU:ECP-18-SK
  # ECP BY STEVENS/KRAUSS FOR CU - 18 CORE ELECTRONS - LMAX = 3  
  *
      NCORE = 18    LMAX = 3
  f
    -18.00000000    1  359.2137111
   -119.92593970    2   67.5347369
    -29.55328670    2   14.7222923
    -10.28924330    2    3.9975558
      -.78363630    2    1.1889410
  s-f
      3.00000000    0   19.6202650
     20.15792750    1    5.1604389
     34.50019060    2    1.2306099
    -18.98120030    2    1.0850105
  p-f
      5.00000000    0   31.9385762
     20.60853280    1   14.9202125
     56.00168880    2   15.6835232
     57.21701070    2    4.9311614
      7.71778780    2    1.0622167
  d-f
       .25986160    2    5.1159991
      -.46216800    2     .7396784 
  *

The first line contains a single star. The name of the data group starts with the element symbol followed by the ECP nickname. It is useful to give a comment introduced by the #--symbol in the line below in order to indicate the origin of the ECP. The actual ECP data is given in between two lines with a *-symbol. The first line specifies the number of core electrons described by the ECP (NCORE) and the maximum angular momentum number of the projection operators (LMAX) in integers i.e. s=0, p=1, d=2, etc. These are followed by the description of the effective core potential which consists of the angular momentum numbers and by the analytical representation of the operator. The latter includes the coefficients c_m, the exponents N_m of r and the exponents \alpha_m of the gaussians in the expression for U_l(r):

U_l(r) = \sum_m{c_m e^{\alpha_m r^2} r^{N_m}}.

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Page last modified on May 02, 2011, at 02:48 AM
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CFOUR is partially supported by the U.S. National Science Foundation.