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SUBROUTINE DELRI(DG,NI,NJ,RR,DEL1)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION DG(22)
************************************************************************
* *
* ON INPUT NI = ATOMIC NUMBER OF FIRST ATOM *
* NJ = ATOMIC NUMBER OF SECOND ATOM *
* RR = INTERATOMIC DISTANCE IN BOHRS *
* *
************************************************************************
COMMON /MULTIP/ DD(107),QQ(107),BDD(107,3)
COMMON /TWOEL3/ F03(107)
COMMON /NATORB/ NATORB(107)
COMMON /ALPHA3/ ALP3(153)
COMMON /KEYWRD/ KEYWRD
COMMON /NUMCAL/ NUMCAL
CHARACTER*241 KEYWRD
DATA ICALCN/0/
IF (ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
ENDIF
A0=0.529167D0
TERM=(27.21D0*DEL1)/(RR*A0*A0)
DA=DD(NI)
DB=DD(NJ)
QA=QQ(NI)
QB=QQ(NJ)
C HYDROGEN-HYDROGEN
AEE=0.25D0*(1.0D0/BDD(NI,1)+1.0D0/BDD(NJ,1))**2
EE =-RR/(SQRT(RR**2+AEE))**3
DG(1)=TERM*EE
IF(NATORB(NI).LE.2.AND.NATORB(NJ).LE.2) RETURN
IF(NATORB(NI).LE.2) GO TO 10
C HEAVY ATOM-HYDROGEN
ADE=0.25D0*(1.0D0/BDD(NI,2)+1.0D0/BDD(NJ,1))**2
AQE=0.25D0*(1.0D0/BDD(NI,3)+1.0D0/BDD(NJ,1))**2
DZE = (RR+DA)/(SQRT((RR+DA)**2+ADE))**3
1 -(RR-DA)/(SQRT((RR-DA)**2+ADE))**3
QZZE =-(RR+2.0D0*QA)/(SQRT((RR+2.0D0*QA)**2+AQE))**3
1 -(RR-2.0D0*QA)/(SQRT((RR-2.0D0*QA)**2+AQE))**3
2 +(2.0D0*RR)/(SQRT(RR**2+AQE))**3
QXXE =-(2.0D0*RR)/(SQRT(RR**2+4.0D0*QA**2+AQE))**3
1 +(2.0D0*RR)/(SQRT(RR**2+AQE))**3
DG(2)=-(TERM*DZE)/2.0D0
DG(3)=TERM*(EE+QZZE/4.0D0)
DG(4)=TERM*(EE+QXXE/4.0D0)
IF(NATORB(NJ).LE.2) RETURN
C HYDROGEN-HEAVY ATOM
10 AED=0.25D0*(1.0D0/BDD(NI,1)+1.0D0/BDD(NJ,2))**2
AEQ=0.25D0*(1.0D0/BDD(NI,1)+1.0D0/BDD(NJ,3))**2
EDZ = (RR-DB)/(SQRT((RR-DB)**2+AED))**3
1 -(RR+DB)/(SQRT((RR+DB)**2+AED))**3
EQZZ =-(RR-2.0D0*QB)/(SQRT((RR-2.0D0*QB)**2+AEQ))**3
1 -(RR+2.0D0*QB)/(SQRT((RR+2.0D0*QB)**2+AEQ))**3
2 +(2.0D0*RR)/(SQRT(RR**2+AEQ))**3
EQXX =-(2.0D0*RR)/(SQRT(RR**2+4.0D0*QB**2+AEQ))**3
1 +(2.0D0*RR)/(SQRT(RR**2+AEQ))**3
DG(5)=-(TERM*EDZ)/2.0D0
DG(11)=TERM*(EE+EQZZ/4.0D0)
DG(12)=TERM*(EE+EQXX/4.0D0)
IF(NATORB(NI).LE.2) RETURN
C HEAVY ATOM-HEAVY ATOM
ADD=0.25D0*(1.D0/BDD(NI,2)+1.D0/BDD(NJ,2))**2
ADQ=0.25D0*(1.D0/BDD(NI,2)+1.D0/BDD(NJ,3))**2
AQD=0.25D0*(1.D0/BDD(NI,3)+1.D0/BDD(NJ,2))**2
AQQ=0.25D0*(1.D0/BDD(NI,3)+1.D0/BDD(NJ,3))**2
DXDX =-(2.D0*RR)/(SQRT(RR**2+(DA-DB)**2+ADD))**3
1 +(2.D0*RR)/(SQRT(RR**2+(DA+DB)**2+ADD))**3
DZDZ =-(RR+DA-DB)/(SQRT((RR+DA-DB)**2+ADD))**3
1 -(RR-DA+DB)/(SQRT((RR-DA+DB)**2+ADD))**3
2 +(RR-DA-DB)/(SQRT((RR-DA-DB)**2+ADD))**3
3 +(RR+DA+DB)/(SQRT((RR+DA+DB)**2+ADD))**3
DZQXX = 2.D0*(RR+DA)/(SQRT((RR+DA)**2+4.D0*QB**2+ADQ))**3
1 -2.D0*(RR-DA)/(SQRT((RR-DA)**2+4.D0*QB**2+ADQ))**3
2 -2.D0*(RR+DA)/(SQRT((RR+DA)**2+ADQ))**3
3 +2.D0*(RR-DA)/(SQRT((RR-DA)**2+ADQ))**3
QXXDZ = 2.D0*(RR-DB)/(SQRT((RR-DB)**2+4.D0*QA**2+AQD))**3
1 -2.D0*(RR+DB)/(SQRT((RR+DB)**2+4.D0*QA**2+AQD))**3
2 -2.D0*(RR-DB)/(SQRT((RR-DB)**2+AQD))**3
3 +2.D0*(RR+DB)/(SQRT((RR+DB)**2+AQD))**3
DZQZZ = (RR+DA-2.D0*QB)/(SQRT((RR+DA-2.D0*QB)**2+ADQ))**3
1 -(RR-DA-2.D0*QB)/(SQRT((RR-DA-2.D0*QB)**2+ADQ))**3
2 +(RR+DA+2.D0*QB)/(SQRT((RR+DA+2.D0*QB)**2+ADQ))**3
3 -(RR-DA+2.D0*QB)/(SQRT((RR-DA+2.D0*QB)**2+ADQ))**3
4 +2.D0*(RR-DA)/(SQRT((RR-DA)**2+ADQ))**3
5 -2.D0*(RR+DA)/(SQRT((RR+DA)**2+ADQ))**3
QZZDZ = (RR+2.D0*QA-DB)/(SQRT((RR+2.D0*QA-DB)**2+AQD))**3
1 -(RR+2.D0*QA+DB)/(SQRT((RR+2.D0*QA+DB)**2+AQD))**3
2 +(RR-2.D0*QA-DB)/(SQRT((RR-2.D0*QA-DB)**2+AQD))**3
3 -(RR-2.D0*QA+DB)/(SQRT((RR-2.D0*QA+DB)**2+AQD))**3
4 -2.D0*(RR-DB)/(SQRT((RR-DB)**2+AQD))**3
5 +2.D0*(RR+DB)/(SQRT((RR+DB)**2+AQD))**3
QXXQXX=-(2.D0*RR)/(SQRT(RR**2+4.D0*(QA-QB)**2+AQQ))**3
1 -(2.D0*RR)/(SQRT(RR**2+4.D0*(QA+QB)**2+AQQ))**3
2 +(4.D0*RR)/(SQRT(RR**2+4.D0*QA**2+AQQ))**3
3 +(4.D0*RR)/(SQRT(RR**2+4.D0*QB**2+AQQ))**3
4 -(4.D0*RR)/(SQRT(RR**2+AQQ))**3
QXXQYY=-(4.D0*RR)/(SQRT(RR**2+4.D0*QA**2+4.D0*QB**2+AQQ))**3
1 +(4.D0*RR)/(SQRT(RR**2+4.D0*QA**2+AQQ))**3
2 +(4.D0*RR)/(SQRT(RR**2+4.D0*QB**2+AQQ))**3
3 -(4.D0*RR)/(SQRT(RR**2+AQQ))**3
QXXQZZ=
1 -2.D0*(RR-2.D0*QB)/(SQRT((RR-2.D0*QB)**2+4.D0*QA**2+AQQ))**3
2 -2.D0*(RR+2.D0*QB)/(SQRT((RR+2.D0*QB)**2+4.D0*QA**2+AQQ))**3
3 +2.D0*(RR-2.D0*QB)/(SQRT((RR-2.D0*QB)**2+AQQ))**3
4 +2.D0*(RR+2.D0*QB)/(SQRT((RR+2.D0*QB)**2+AQQ))**3
5 +(4.D0*RR)/(SQRT(RR**2+4.D0*QA**2+AQQ))**3
6 -(4.D0*RR)/(SQRT(RR**2+AQQ))**3
QZZQXX=
1 -2.D0*(RR+2.D0*QA)/(SQRT((RR+2.D0*QA)**2+4.D0*QB**2+AQQ))**3
2 -2.D0*(RR-2.D0*QA)/(SQRT((RR-2.D0*QA)**2+4.D0*QB**2+AQQ))**3
3 +2.D0*(RR+2.D0*QA)/(SQRT((RR+2.D0*QA)**2+AQQ))**3
4 +2.D0*(RR-2.D0*QA)/(SQRT((RR-2.D0*QA)**2+AQQ))**3
5 +(4.D0*RR)/(SQRT(RR**2+4.D0*QB**2+AQQ))**3
6 -(4.D0*RR)/(SQRT(RR**2+AQQ))**3
QZZQZZ=
1 -(RR+2.D0*QA-2.D0*QB)/(SQRT((RR+2.D0*QA-2.D0*QB)**2+AQQ))**3
2 -(RR+2.D0*QA+2.D0*QB)/(SQRT((RR+2.D0*QA+2.D0*QB)**2+AQQ))**3
3 -(RR-2.D0*QA-2.D0*QB)/(SQRT((RR-2.D0*QA-2.D0*QB)**2+AQQ))**3
4 -(RR-2.D0*QA+2.D0*QB)/(SQRT((RR-2.D0*QA+2.D0*QB)**2+AQQ))**3
5 +2.D0*(RR-2.D0*QA)/(SQRT((RR-2.D0*QA)**2+AQQ))**3
6 +2.D0*(RR+2.D0*QA)/(SQRT((RR+2.D0*QA)**2+AQQ))**3
7 +2.D0*(RR-2.D0*QB)/(SQRT((RR-2.D0*QB)**2+AQQ))**3
8 +2.D0*(RR+2.D0*QB)/(SQRT((RR+2.D0*QB)**2+AQQ))**3
9 -(4.D0*RR)/(SQRT(RR**2+AQQ))**3
DXQXZ = 2.D0*(RR-QB)/(SQRT((RR-QB)**2+(DA-QB)**2+ADQ))**3
1 -2.D0*(RR+QB)/(SQRT((RR+QB)**2+(DA-QB)**2+ADQ))**3
2 -2.D0*(RR-QB)/(SQRT((RR-QB)**2+(DA+QB)**2+ADQ))**3
3 +2.D0*(RR+QB)/(SQRT((RR+QB)**2+(DA+QB)**2+ADQ))**3
QXZDX = 2.D0*(RR+QA)/(SQRT((RR+QA)**2+(QA-DB)**2+AQD))**3
1 -2.D0*(RR-QA)/(SQRT((RR-QA)**2+(QA-DB)**2+AQD))**3
2 -2.D0*(RR+QA)/(SQRT((RR+QA)**2+(QA+DB)**2+AQD))**3
3 +2.D0*(RR-QA)/(SQRT((RR-QA)**2+(QA+DB)**2+AQD))**3
QXZQXZ=-2.D0*(RR+QA-QB)/(SQRT((RR+QA-QB)**2+(QA-QB)**2+AQQ))**3
1 +2.D0*(RR+QA+QB)/(SQRT((RR+QA+QB)**2+(QA-QB)**2+AQQ))**3
2 +2.D0*(RR-QA-QB)/(SQRT((RR-QA-QB)**2+(QA-QB)**2+AQQ))**3
3 -2.D0*(RR-QA+QB)/(SQRT((RR-QA+QB)**2+(QA-QB)**2+AQQ))**3
4 +2.D0*(RR+QA-QB)/(SQRT((RR+QA-QB)**2+(QA+QB)**2+AQQ))**3
5 -2.D0*(RR+QA+QB)/(SQRT((RR+QA+QB)**2+(QA+QB)**2+AQQ))**3
6 -2.D0*(RR-QA-QB)/(SQRT((RR-QA-QB)**2+(QA+QB)**2+AQQ))**3
7 +2.D0*(RR-QA+QB)/(SQRT((RR-QA+QB)**2+(QA+QB)**2+AQQ))**3
DG(6)=(TERM*DZDZ)/4.0D0
DG(7)=(TERM*DXDX)/4.0D0
DG(8)=-TERM*(EDZ/2.0D0+QZZDZ/8.0D0)
DG(9)=-TERM*(EDZ/2.0D0+QXXDZ/8.0D0)
DG(10)=-(TERM*QXZDX)/8.0D0
DG(13)=-TERM*(DZE/2.0D0+DZQZZ/8.0D0)
DG(14)=-TERM*(DZE/2.0D0+DZQXX/8.0D0)
DG(15)=-(TERM*DXQXZ)/8.0D0
DG(16)=TERM*(EE+EQZZ/4.0D0+QZZE/4.0D0+QZZQZZ/16.0D0)
DG(17)=TERM*(EE+EQZZ/4.0D0+QXXE/4.0D0+QXXQZZ/16.0D0)
DG(18)=TERM*(EE+EQXX/4.0D0+QZZE/4.0D0+QZZQXX/16.0D0)
DG(19)=TERM*(EE+EQXX/4.0D0+QXXE/4.0D0+QXXQXX/16.0D0)
DG(20)=(TERM*QXZQXZ)/16.0D0
DG(21)=TERM*(EE+EQXX/4.0D0+QXXE/4.0D0+QXXQYY/16.0D0)
DG(22)=TERM*(QXXQXX-QXXQYY)/32.0D0
RETURN
END
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