SUBROUTINE CPOT(NNQ12,NPTPOT,RPOT,VPOT,CM,R,V,NDBPOT,ENEFF,ENSTB) C CPOT IS CALLED FROM DVGLR C CALCULATES THE POTENTIAL ENERGY CURVES AT THE LOCAL VALUE OF C THE INTERMOLECULAR DISTANCE R USING CUBIC SPLINE INTERPOLATION C OF THE TABULATED POINTS C THE POTENTIAL IS FORMALLY DECOMPOSED INTO HARTREE-FOCK AND C DISPERSION CONTRIBUTIONS; IN THE CURRENT VERSION, THE LATTER C IS COMMENTED OUT AND THE "HARTREE-FOCK" CONTRIBUTION IS C TAKEN EQUAL TO THE TOTAL INTERACTION ENERGY IMPLICIT REAL*8(A-H,O-Z) COMMON/INTGR/ RDB,RFN,FPT,ENFDML,RMIN,STBMX,FLLMX,ENMIN,NSTBMX DIMENSION V(1),NDBPOT(1),NPTPOT(1),RPOT(1),VPOT(1),CM(1) C***THE FOLLOWING LIMIT IS IMPLIED BY THE FOLLOWING DIMENSION OF VHF:*** C NNQ12.LE.60 DIMENSION VHF(60), RE(5) C COMMON/DISP/ XDSP(200),CDSP(200),CMDSP(200),NPTDSP(25),NDBDSP(25) COMMON/MAS/RDMAS DATA RE/15.0D0,15.0D0,15.0D0,15.7D0,15.7D0/ C CHECK IF DIMENSION EXCEEDED IF(NNQ12.GT.60) GO TO 50 DRDMAS = 2*RDMAS R2 = R*R R4 = R2*R2 R5 = R4*R R6 = R5*R R7 = R6*R RM2 = -1./R2 DO 20 IQ=1,NNQ12 NDB = NDBPOT(IQ) NPNT = NPTPOT(IQ) C NDBD = NDBDSP(IQ) C NPNTD = NPTDSP(IQ) C VDSP(IQ) = SPL(NPNTD,XDSP(NDBD),CDSP(NDBD),CMDSP(NDBD),RM2) C BEYOND R = RE, USE ASYMPTOTIC FORMS BELOW IF(R.GT.RE(IQ)) GO TO 20 VHF(IQ) = SPL(NPNT,RPOT(NDB),VPOT(NDB),CM(NDB),R) 20 CONTINUE DO 40 IQ=1,NNQ12 IF(R.LE.RE(IQ)) GO TO 40 RF = 1.D-6*(RE(IQ)/R)**6.D0 IF(IQ.EQ.1) VHF(1) = 0.95D0*RF IF(IQ.EQ.2) VHF(2) = -2.0D0*RF IF(IQ.EQ.3) VHF(3) = -1.05D0*RF IF(IQ.EQ.4) VHF(4) = -3.83D0*RF IF(IQ.EQ.5) VHF(5) = 0.75D0*RF 40 CONTINUE C V(1) = (2.D0*(VHF(1)+VHF(2)+VHF(3)+VHF(5)) + VHF(4))/9.D0 V(1) = V(1)*DRDMAS V(2) = (-VHF(1)-VHF(2)-VHF(3)+VHF(4)+2.D0*VHF(5))*0.0993808D0 V(2) = V(2)*DRDMAS V(3) = (2.D0*(VHF(4)-VHF(5)-VHF(1)) + VHF(2) + VHF(3))/9.D0 V(3) = V(3)*DRDMAS V(4) = (VHF(4)-VHF(5)-VHF(2)-VHF(3)+2.D0*VHF(1))*0.248452D0 V(4) = V(4)*DRDMAS V(5) = (VHF(2) - VHF(3))*0.471405D0 V(5) = V(5)*DRDMAS C C ENSTB REQUIRED FOR STABILIZATION OF THE SOLUTIONS TO THE C DIFFERENTIAL EQUATIONS IN THE CLASSICALLY FORBIDDEN REGION, C WHERE THE SUM OF THE INTERACTION AND CENTRIFUGAL POTENTIALS C EXCEEDS THE RELATIVE COLLISION ENERGY. C CHOOSE AN APPROACH WHICH GIVES RISE TO THE MOST REPULSIVE C SHORT RANGE AND ATTRACTIVE LONG RANGE INTERACTION. IN THIS EXAMPLE, C THETA = 0 IS CHOSEN (THETA IS THE ANGLE BETWEEN THE INTER- C AND INTRA-MOLECULAR VECTORS) ENSTB = ENMIN - FLLMX/R2 -V(1) C ENEFF IS USED IN THE CALCULATION OF THE INTEGRATION STEP SIZE ENEFF = ENFDML -V(1) RETURN 50 WRITE(6, 51) NNQ12 51 FORMAT(1X,'****ATTENTION: NNQ12=',I5, 1 ' GREATER THAN 60: REDIMENSION VHF IN SUBROUTINE CPOT') STOP END