1 SUBROUTINE H1ELEC(NI,NJ,XI,XJ,SMAT)
2 IMPLICIT DOUBLE PRECISION (A-H,O-Z)
3 DIMENSION XI(3),XJ(3),SMAT(9,9), BI(9), BJ(9)
4 C***********************************************************************
6 C H1ELEC FORMS THE ONE-ELECTRON MATRIX BETWEEN TWO ATOMS.
8 C ON INPUT NI = ATOMIC NO. OF FIRST ATOM.
9 C NJ = ATOMIC NO. OF SECOND ATOM.
10 C XI = COORDINATES OF FIRST ATOM.
11 C XJ = COORDINATES OF SECOND ATOM.
13 C ON OUTPUT SMAT = MATRIX OF ONE-ELECTRON INTERACTIONS.
15 C***********************************************************************
16 COMMON /BETAS / BETAS(107),BETAP(107),BETAD(107)
17 COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
18 COMMON /BETA3 / BETA3(153)
19 COMMON /KEYWRD/ KEYWRD
20 COMMON /EULER / TVEC(3,3), ID
21 COMMON /VSIPS / VS(107),VP(107),VD(107)
22 COMMON /NATORB/ NATORB(107)
23 COMMON /NUMCAL/ NUMCAL
24 COMMON /UCELL / L1L,L2L,L3L,L1U,L2U,L3U
26 DIMENSION SBITS(9,9), LIMS(3,2), XJUC(3)
28 EQUIVALENCE (L1L,LIMS(1,1))
30 IF(NI.EQ.102.OR.NJ.EQ.102)THEN
31 IF(SQRT((XI(1)-XJ(1))**2+
33 2 (XI(3)-XJ(3))**2) .GT.1.8)THEN
41 IF (ICALCN.NE.NUMCAL) ICALCN=NUMCAL
42 CALL DIAT(NI,NJ,XI,XJ,SMAT)
44 IF (ICALCN.NE.NUMCAL) THEN
60 50 XJUC(L)=XJ(L)+TVEC(L,1)*I+TVEC(L,2)*J+TVEC(L,3)*K
61 CALL DIAT(NI,NJ,XI,XJUC,SBITS)
64 60 SMAT(L,M)=SMAT(L,M)+SBITS(L,M)
67 IF(ITYPE.NE.4) GOTO 80
69 C START OF MNDO, AM1, OR PM3 OPTION
72 NBOND=(II*(II-1))/2+NI+NJ-II
73 IF(NBOND.GT.153)GOTO 90
74 BI(1)=BETA3(NBOND)*VS(NI)
75 BI(2)=BETA3(NBOND)*VP(NI)
78 BJ(1)=BETA3(NBOND)*VS(NJ)
79 BJ(2)=BETA3(NBOND)*VP(NJ)
105 IF(NORBI.EQ.9.OR.NORBJ.EQ.9) THEN
107 C IN THE CALCULATION OF THE ONE-ELECTRON TERMS THE GEOMETRIC MEAN
108 C OF THE TWO BETA VALUES IS BEING USED IF ONE OF THE ATOMS
109 C CONTAINS D-ORBITALS.
112 100 SMAT(I,J)=-2.0D0*SMAT(I,J)*SQRT(BI(I)*BJ(J))
116 110 SMAT(I,J)=SMAT(I,J)*(BI(I)+BJ(J))