$MCP group (required if MCP READ was given on card -6U-)
 
    This group lets you read in model core potentials, for
some or all of the atoms in the molecule.  This is a fixed
format input group.  For the review of the MCP method, see
M.Klobukowski, S.Huzinaga, and Y.Sakai, pp. 49-74 in J.
Leszczynski, "Computational Chemistry", vol. 3 (1999) .
 
*** Give input -1-, -2-, ..., -9- for each MCP atom ***
 
-card 1-    ANAT
 
      ANAT  is a 8 character name for the MCP atom.
            It must match the name given for that atom
            in the $DATA input group.
 
-card 2- NOAN, (NO(IS),NG(IS), IS=1,4)        FORMAT(9I3)
       IS = 1, 2, 3, 4 for s, p, d, and f symmetry, resp.
 
    NOAN   is the number of terms in the MCP
    NO(IS) is the number of core orbitals in symmetry IS
    NG(IS) is the number of basis functions used to
          expand the core orbitals in symmetry IS
 
-card 3-    ZEFF, MCPFMT                 FORMAT(F10.2, A8)
 
      ZEFF   is the number of valence electrons, e.g. 7.0
             for Fluorine
      MCPFMT is the format for reading floating-point
             numbers in the MCP data
 
-card 4-    (ACOEF(L), L=1,NOAN)            FORMAT(MCPFMT)
 
      ACOEF(L) is the L-th coefficient in the expansion of
               the model core potential; more than one
               line may be provided
               ACOEF(L) is the defined as A(l) in Eq. (38)
               of the MCP review paper.
 
-card 5-    (AEXPN(L), L=1,NOAN)            FORMAT(MCPFMT)
 
      AEXPN(L) is the L-th exponent in the expansion of the
               model core potential; more than one line
               may be provided
               AEXPN(L) is the defined as alpha(l) in Eq.
               (38) of the MCP review paper.
 
-card 6-    (NINT(L), L=1,NOAN)                FORMAT(10I3)
 
      NINT(L)  is the power of R in the expansion of the
               model core potential; NINT(L) is defined
               as n(l) in Eq. (38) of the MCP review paper.
 
 *** For each symmetry IS present in the core orbitals ***
 *** read the card set -7-, -8-, and -9-               ***
 
-card 7-    (BPAR(K), K=1,NO(IS))           FORMAT(MCPFMT)
      BPAR(K)  is the constant in the core projector
               operator, B(k) in Eq. (41) of the review.
 
-card 8-    (EX(I), I=1,NG(IS))             FORMAT(MCPFMT)
      EX(I)    is the exponent of the I-th Gaussian
               function used to expand the core orbitals
 
 *** Repeat -9- for each core orbital in symmetry IS ***
 
-card 9-    (C(I), I=1,NG(IS))              FORMAT(MCPFMT)
      C(I)     expansion coefficients of the core orbital
 
 The following example input file is for H2CO, and by
the way, provides another example of COORD=HINT.
 
!
 $CONTRL  RUNTYP=ENERGY  COORD=HINT  PP=MCP $END
 $DATA
Formaldehyde H2CO
CNV      2
 
C   6.0     LC   0.00          0.0     0.0  - O K
 MCP READ               <<<< this is an MCP atom
  L       3             <<<< (311/311/1) basis
  1  18.517235         -0.16370140          0.22673090E-01
  2  2.5787547         -0.26304451          0.19109693
  3 0.58994362          0.58040872          0.50918856
  L       1
  1 0.17330638           1.0000000           1.0000000
  L       1
  1 0.60957120E-01       1.0000000           1.0000000
  D 1;  1  0.600  1.0
 
O  8.0   LC   1.2031          0.0     0.0  - O K
 MCP READ               <<<< this is an MCP atom
  L       3             <<<< (311/311/1) basis
  1  44.242510         -0.13535836          0.17372951E-01
  2  6.2272700         -0.30476423          0.16466813
  3  1.4361751          0.43955753          0.46721611
  L       1
  1 0.40211473           1.0000000           1.0000000
  L       1
  1 0.12688798           1.0000000           1.0000000
  D 1;  1  1.154  1.0
 
 H  1.0   PCC  1.1012   121.875  0.0  + O K I
  TZV                   <<<< not an MCP atom, TZV+pol basis
 P 1;  1  1.100  1.0
 
 $END
 
 $MCP                         <<<< start of the MCP data
                              <<<< empty lines allowed
MCP for  C  NR (2S/2P)    S(2)P(2)  <<<< comment
                              <<<< empty lines allowed
  C                                 <<<< MCP for the atom C
  2  1 14                           <<<< NOAN, NO(1), NG(1)
      4.00(4D15.8)                  <<<< ZEFF, MCPFMT
  .41856306      .99599513E-01      <<<< ACOEF
  16.910482      7.4125554          <<<< AEXPN
  0  0                              <<<< NINT
  22.676882                         <<<< B(1s)
  26848.283      8199.1206      2798.3668      1048.2982
  423.36984      181.26843      81.068295      37.403931
  17.629539      8.4254263      4.0611964      1.9672294
  .95541420      .46459041
  .10743274D-03  .21285491D-03  .99343100D-03 .28327774D-02
  .83154481D-02  .21694082D-01  .52916004D-01 .11618593D+00
  .21812785D+00  .32180986D+00  .29375407D+00 .10974353D+00
  .70844050D-02  .17825971D-02
 
MCP for  O  NR (2S/2P)             S(2)P(4)
 
  O                                 <<<< MCP for the atom O
  2  1 16
      6.00(4D15.8)
  .31002267      .27178756E-01
  25.973731      13.843290
  0  0
  41.361784
  57480.749      17270.167      5766.9282      2107.0076
  829.06758      346.04791      151.12147      68.233250
  31.542773      14.815300      7.0298236      3.3561489
  1.6077662      .77153240      .37052330      .17799002
  .85822477D-04  .18173691D-03  .84803428D-03 .25439914D-02
  .76877460D-02  .20823429D-01  .52424753D-01 .11864010D+00
  .22782741D+00  .33492260D+00  .28833079D+00 .93046197D-01
  .55937988D-02  .16121923D-02  .10915544D-04 .21431633D-03
 
 $END
 
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