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 VDSP(25), VHF(60) COMMON/DISP/ XDSP(200),CDSP(200),CMDSP(200),NPTDSP(25),NDBDSP(25) COMMON/MAS/RDMAS DATA I1,I2,I3,I4,I5,I6,I7,I8,I9 /1,2,3,4,5,6,7,8,9/ 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 = 15 (ATOMIC UNITS), AN EXPONENTIAL DECAY IS IMPOSED C ON THE POTENTIAL ENERGY CURVES, WHICH ARE LABELLED BY IQ IF(R.GT.15.) THEN VHF(IQ) = VPOT(NDB + NPNT-1)*DEXP(-1.2D0*(R-15.D0)) GO TO 20 ENDIF VHF(IQ) = SPL(NPNT,RPOT(NDB),VPOT(NDB),CM(NDB),R) 20 CONTINUE C ASYMPTOTIC FORM OF VHF(R) C VHF(2) = VHF(2) + (DRDMAS*1.276)/R7 C VHF(2) = VHF(2) - 0.7911 /R7 C VHF(4) = VHF(4) +(DRDMAS*0.5569)/R7 C VHF(4) = VHF(4) - 0.3453 /R7 C DO 30 IQ=1,NNQ12 C 30 V(IQ) = VDSP(IQ)/R6 C V(I2) = V(I2)/R C V(I4) = V(I4)/R C V(I6) = V(I6)/R DO 40 IQ=1,NNQ12 C IF DISPERSION ENERGY IS ZERO, SET V(IQ) = 0: V(IQ) = 0.D0 V(IQ) = V(IQ) + VHF(IQ) C IF(R.LE.14.14)GO TO 40 C IF(IQ.EQ.1)V(IQ)=-3.303/R6 C IF(IQ.EQ.2)V(IQ)=-1.489/R6 40 V(IQ) = DRDMAS*V(IQ) 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) - 2.236D0 * V(2) C ENEFF IS USED IN THE CALCULATION OF THE INTEGRATION STEP SIZE ENEFF = ENFDML -V(1) -2.236D0*V(2) RETURN 50 WRITE(6, 51) NNQ12 51 FORMAT(1X,'****ATTENTION: NNQ12=',I5, 1 ' GREATER THAN 60: REDIMENSION VHF IN SUBROUTINE CPOT') STOP END