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$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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generated on 7/7/2017