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SUBROUTINE DERS(M,N,RR,DEL1,DEL2,DEL3,IS,IOL)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
************************************************************************
* *
* ON INPUT M = INDEX OF FIRST ATOMIC ORBITAL *
* N = INDEX OF SECOND ATOMIC ORBITAL *
* RR = SQUARE IF INTERATOMIC DIATANCE (IN BOHR) *
* DEL1 = CATERSIAN DISTANCE IN DERIVATIVE DIRECTION *
* DEL2 = CARTESIAN DISTANCE IN M A.O.'S DIRECTION *
* DEL3 = CARTESIAN DISTANCE IN N A.O.'S DIRECTION *
* IS = INDICATES TYPE OF A.O.-A.O. INTERACTION *
* = 1 S/S, 2 S/P', 3 S/P, 4 P'/S, 5 P/S, 6 P/P', *
* 7 P'/P", 8 P'P', 9 P/P *
* IOL = INDEX FOR STORING DERIVATIVES IN DS *
* *
************************************************************************
COMMON /DERIVS/ DS(16),DG(22),DR(100),TDX(3),TDY(3),TDZ(3)
COMMON /TEMP/ CG(60,6),ZG(60,6)
DIMENSION SS(6,6)
A0=0.529167D0
DO 110 I=1,6
DO 110 J=1,6
SS(I,J)=0.0D0
APB=ZG(M,I)*ZG(N,J)
AMB=ZG(M,I)+ZG(N,J)
ADB=APB/AMB
ADR=MIN(ADB*RR,35.D0)
GO TO (10,20,30,40,50,60,70,80,90),IS
10 ABN=-2.0D0*ADB*DEL1/(A0**2)
GO TO 100
20 ABN=-4.0D0*(ADB**2)*DEL1*DEL2/(SQRT(ZG(N,J))*(A0**3))
GO TO 100
30 ABN=(2.0D0*ADB/(SQRT(ZG(N,J))*A0))*
1 (1.0D0-2.0D0*ADB*(DEL1**2)/(A0**2))
GO TO 100
40 ABN=4.0D0*(ADB**2)*DEL1*DEL2/(SQRT(ZG(M,I))*(A0**3))
GO TO 100
50 ABN=-(2.0D0*ADB/(SQRT(ZG(M,I))*A0))*
1 (1.0D0-2.0D0*ADB*(DEL1**2)/(A0**2))
GO TO 100
60 ABN=-(4.0D0*(ADB**2)*DEL2/(SQRT(APB)*(A0**2)))*
1 (1.0D0-2.0D0*ADB*(DEL1**2)/(A0**2))
GO TO 100
70 ABN=8.0D0*(ADB**3)*DEL1*DEL2*DEL3/(SQRT(APB)*(A0**4))
GO TO 100
80 ABN=-(8.0D0*(ADB**2)*DEL1/(SQRT(APB)*(A0**2)))*
1 (0.5D0-ADB*(DEL2**2)/(A0**2))
GO TO 100
90 ABN=-(8.0D0*(ADB**2)*DEL1/(SQRT(APB)*(A0**2)))*
1 (1.5D0-ADB*(DEL1**2)/(A0**2))
100 SS(I,J)=SQRT((2.0D0*SQRT(APB)/AMB)**3)*EXP(-ADR)*ABN
110 CONTINUE
DO 120 I=1,6
DO 120 J=1,6
DS(IOL)=DS(IOL)+SS(I,J)*CG(M,I)*CG(N,J)
120 CONTINUE
RETURN
END
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