1 SUBROUTINE DIPIND (DIPVEC)
2 C...............................................................
3 C MODIFICATION OF DIPOLE SUBROUTINE FOR USE IN THE CALCULATION
4 C OF THE INDUCED DIPOLES FOR POLARIZABILITIES.
5 C...............................................................
6 IMPLICIT DOUBLE PRECISION (A-H,O-Z)
8 COMMON /CORE / CORE(107)
9 COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
10 COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
11 COMMON /GEOM / GEO(3,NUMATM)
12 COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
13 1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,
14 2 NCLOSE,NOPEN,NDUMY,FRACT
15 COMMON /NUMCAL/ NUMCAL
16 COMMON /KEYWRD/ KEYWRD
17 COMMON /ISTOPE/ AMS(107)
18 COMMON /MULTIP/ DD(107), QQ(107), AM(107), AD(107), AQ(107)
19 DIMENSION Q(MAXORB),Q2(MAXORB),DIPVEC(3),CENTER(3),
23 C***********************************************************************
24 C DIPOLE CALCULATES DIPOLE MOMENTS
26 C ON INPUT P = DENSITY MATRIX
27 C Q = TOTAL ATOMIC CHARGES, (NUCLEAR + ELECTRONIC)
28 C NUMAT = NUMBER OF ATOMS IN MOLECULE
29 C NAT = ATOMIC NUMBERS OF ATOMS
30 C NFIRST= START OF ATOM ORBITAL COUNTERS
31 C COORD = COORDINATES OF ATOMS
33 C OUTPUT DIPOLE = DIPOLE MOMENT
34 C***********************************************************************
36 C IN THE ZDO APPROXIMATION, ONLY TWO TERMS ARE RETAINED IN THE
37 C CALCULATION OF DIPOLE MOMENTS.
38 C 1. THE POINT CHARGE TERM (INDEPENDENT OF PARAMETERIZATION).
39 C 2. THE ONE-CENTER HYBRIDIZATION TERM, WHICH ARISES FROM MATRIX
40 C ELEMENTS OF THE FORM <NS/R/NP>. THIS TERM IS A FUNCTION OF
41 C THE SLATER EXPONENTS (ZS,ZP) AND IS THUS DEPENDENT ON PARAMETER-
42 C IZATION. THE HYBRIDIZATION FACTORS (HYF(I)) USED IN THIS SUB-
43 C ROUTINE ARE CALCULATED FROM THE FOLLOWING FORMULAE.
44 C FOR SECOND ROW ELEMENTS <2S/R/2P>
45 C HYF(I)= 469.56193322*(SQRT(((ZS(I)**5)*(ZP(I)**5)))/
46 C ((ZS(I) + ZP(I))**6))
47 C FOR THIRD ROW ELEMENTS <3S/R/3P>
48 C HYF(I)=2629.107682607*(SQRT(((ZS(I)**7)*(ZP(I)**7)))/
49 C ((ZS(I) + ZP(I))**8))
50 C FOR FOURTH ROW ELEMENTS AND UP :
51 C HYF(I)=2*(2.10716)*DD(I)
52 C WHERE DD(I) IS THE CHARGE SEPARATION IN ATOMIC UNITS
56 C J.A.POPLE & D.L.BEVERIDGE: APPROXIMATE M.O. THEORY
57 C S.P.MCGLYNN, ET AL: APPLIED QUANTUM CHEMISTRY
61 SAVE ICALCN, HYF, WTMOL, CHARGD
63 DATA HYF(1,1) / 0.0D00 /
64 DATA HYF(1,2) /0.0D0 /
65 DATA HYF(5,2) /6.520587D0/
66 DATA HYF(6,2) /4.253676D0/
67 DATA HYF(7,2) /2.947501D0/
68 DATA HYF(8,2) /2.139793D0/
69 DATA HYF(9,2) /2.2210719D0/
70 DATA HYF(14,2)/6.663059D0/
71 DATA HYF(15,2)/5.657623D0/
72 DATA HYF(16,2)/6.345552D0/
73 DATA HYF(17,2)/2.522964D0/
76 C SETUP FOR DIPOLE CALCULATION
80 Q(I) = CORE(NAT(I)) - Q2(I)
82 CALL GMETRY (GEO,COORD)
84 IF (ICALCN.NE.NUMCAL) THEN
86 20 HYF(I,1)= 5.0832*DD(I)
90 WTMOL=WTMOL+AMS(NAT(I))
92 CHARGD=(ABS(SUM).GT.0.5D0)
99 C NEED TO RESET ION'S POSITION SO THAT THE CENTER OF MASS IS AT THE
108 50 CENTER(I)=CENTER(I)+AMS(NAT(J))*COORD(I,J)
111 60 CENTER(I)=CENTER(I)/WTMOL
115 70 COORD(I,J)=COORD(I,J)-CENTER(I)
129 K=((IA+J)*(IA+J-1))/2+IA
130 90 DIP(J,2)=DIP(J,2)-HYF(NI,KTYPE)*P(K)
133 100 DIP(J,1)=DIP(J,1)+4.803D00*Q(I)*COORD(J,I)
136 110 DIP(J,3)=DIP(J,2)+DIP(J,1)
139 120 DIP(4,J)=SQRT(DIP(1,J)**2+DIP(2,J)**2+DIP(3,J)**2)
143 C WRITE (6,60) ((DIP(I,J),I=1,4),J=1,3)
144 C 60 FORMAT (3(4F10.3))