subroutine prepot implicit double precision (a-h,o-z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USROCM/ PENGYGS,PENGYES(ISURF), + PENGYIJ(JSURF), + DGSCART(NATOM,3),DESCART(NATOM,3,ISURF), + DIJCART(NATOM,3,JSURF) C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C COMMON /PRE22CM/ D22(3),DE22(3),RE22(3),BETAA22(3),R222, + CCON,BETA22(3) C IF(NATOMS.GT.25) THEN WRITE(NFLAG(18),1111) 1111 FORMAT(2X,'STOP. NUMBER OF ATOMS EXCEEDS ARRAY DIMENSIONS') STOP END IF C call prepot11 4s19m94 call prepot12 4s19m94 call prepot22 4s19m94 C EZERO(1)=DE11(2) EZERO(2)=DE22(2) C DO I=1,5 REF(I) = ' ' END DO C REF(1)='No Reference' C INDEXES(1) = 35 INDEXES(2) = 1 INDEXES(3) = 1 C IRCTNT=2 C CALL POTINFO C CALL ANCVRT C return 4s19m94 END C SUBROUTINE POT implicit double precision (a-h,o-z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USROCM/ PENGYGS,PENGYES(ISURF), + PENGYIJ(JSURF), + DGSCART(NATOM,3),DESCART(NATOM,3,ISURF), + DIJCART(NATOM,3,JSURF) C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C CALL CARTOU CALL CARTTOR C if (NASURF(1,1).NE.0) call pot11 if (NASURF(2,2).NE.0) call pot22 if (NASURF(1,2)+NASURF(2,1).NE.0) call pot12 C CALL EUNITZERO IF(NDER.NE.0) THEN CALL RTOCART CALL DEDCOU ENDIF C return 4s19m94 end 4s19m94 C SUBROUTINE PREPOT11 C C C System: BrH2 C Functional form: extended-LEPS plus three-center term C Common name: BrH2SEC C Reference: G. C. Lynch, D. G. Truhlar, F. B. Brown, et. al. C to be published C C C PREPOT must be called once before any calls to POT. C The potential parameters are included in DATA statements. C Coordinates, potential energy, and derivatives are passed C through the common block POTCM: C C The potential energy in the three asymptotic valleys are C stored in the common block ASYCOM: C COMMON /ASYCM/ EASYBC, EASYAC, EASYBA C For the this potential energy surface the potential energy in the C BC valley is equal to the energy of the HH diatomic. C The energy in the AC valley is equal to the energy of the HBr diatomic, C which is also the energy value in the BA valley. C All the information passed through the common blocks PV1CM and ASYCM C is in Hartree atomic units. C C This potential is written such that: C R(1) = R(Br-H) C R(2) = R(H-H) C R(3) = R(H-Br) C The zero of energy is defined at Br "infinitely" far from the H2 diatomic. C C The flags that indicate what calculations should be carried out in C the potential routine are passed through the common block PT2CM: C where: C NASURF - which electronic states are available C NDER = 0 => no derivatives should be calculated C NDER = 1 => calculate first derivatives C NFLAG - these 20 integer values can be used to flag options C within the potential; C C C IPRT - FORTRAN unit number to which all output will be written C C Potential parameters' default settings C Variable Default value C NASURF(1,1) 1 C NDER 1 C NFLAG(18) 6 C IMPLICIT DOUBLE PRECISION (A-H,O-Z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C PARAMETER(CANGAU = 0.52917706D0) PARAMETER(CHARKC = 627.5095D0) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /SATOCM/ ZHHP1,ZHHP2,ZHBRP1,ZHBRP2,Z(3),DZ(3,3) COMMON /V3CCM/ V3CP1,V3CP2,V3CP3,V3CP4,V3CP5,V3CP6, + V3C,DV3C(3) COMMON /LENGCM/ X(3),COUL(3),EXCH(3),RAD COMMON /LSATCM/ ZPO(3),OP3Z(3),ZP3(3),TZP3(3),TOP3Z(3), + DO4Z(3) COMMON /LDERCM/ DXDR(3,3),DEQ(3),DERAD(3) COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C C A1 = V3CP1 C A2 = V3CP2 C A3 = V3CP3 C A4 = V3CP4 C A5 = V3CP5 C A6 = V3CP6 C WRITE (NFLAG(18),100) D11, RE11, BETAA11, + ZHHP1, ZHHP2, ZHBRP1, ZHBRP2, + V3CP1, V3CP2, V3CP3, V3CP4, V3CP5 C C Convert the constants to atomic units C DO 10 I = 1, 3 DE11(I) = D11(I) / CHARKC RE11(I) = RE11(I) / CANGAU BETA11(I) = BETAA11(I) * CANGAU 10 CONTINUE C C Initialize the asyptotic energy terms C EASYBC = DE11(2) EASYAC = DE11(3) EASYBA = DE11(1) C 100 FORMAT(/,2X,T5,'PREPOT has been called for the BrH2 potential', * ' SEC', * /,2X,T5,'Potential parameters:', * /,2X,T5,'Bond:',T38,'BrH',T49,'HH',T58,'HBr', * /,2X,T5,'Dissociation energies:', * T35,F10.5,T45,F10.5,T55,F10.5, * /,2X,T5,'Equilibrium bond lengths:', * T35,F10.5,T45,F10.5,T55,F10.5, * /,2X,T5,'Morse betas:', * T35,F10.5,T45,F10.5,T55,F10.5, * /,2X,T5,'Parameters for ZHH: ',T45,F10.5,T55,F10.5, * /,2X,T5,'Parameters for ZHBr: ',T45,F10.5,T55,F10.5, * /,2X,T5,'Parameters for V3c: ',5(T45,F10.5,T55,F10.5,/)) C RETURN END C SUBROUTINE POT11 C C ENTRY POT11(rr,e,n) IMPLICIT DOUBLE PRECISION (A-H,O-Z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C PARAMETER(CANGAU = 0.52917706D0) PARAMETER(CHARKC = 627.5095D0) PARAMETER(xlamb11 = 0.4568d0/27.21161d0) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USROCM/ PENGYGS,PENGYES(ISURF), + PENGYIJ(JSURF), + DGSCART(NATOM,3),DESCART(NATOM,3,ISURF), + DIJCART(NATOM,3,JSURF) C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /SATOCM/ ZHHP1,ZHHP2,ZHBRP1,ZHBRP2,Z(3),DZ(3,3) COMMON /V3CCM/ V3CP1,V3CP2,V3CP3,V3CP4,V3CP5,V3CP6, + V3C,DV3C(3) COMMON /LENGCM/ X(3),COUL(3),EXCH(3),RAD COMMON /LSATCM/ ZPO(3),OP3Z(3),ZP3(3),TZP3(3),TOP3Z(3), + DO4Z(3) COMMON /LDERCM/ DXDR(3,3),DEQ(3),DERAD(3) COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C DIMENSION RR(3),B(3) C rr(1)=r(1) rr(2)=r(2) rr(3)=r(3) C C Compute bond dependent Sato parameters C R1P2 = RR(1) * RR(1) R2P2 = RR(2) * RR(2) R3P2 = RR(3) * RR(3) R2I = 1.0D0/RR(2) ZCHI = 0.0D0 C C CAPR IS THE Br TO H2 DISTANCE C CAPR2 = 0.5D0 * (R1P2 + R3P2 - 0.5D0 * R2P2) IF (CAPR2 .LE. 0.D0) THEN CAPR2 = 0.0D0 CAPR = 0.0D0 ELSE CAPR = SQRT(CAPR2) C C Compute Chi, the angle between CAPR and RHH C COSCHI = 0.5D0*(R3P2 - R1P2)/(RR(2)*CAPR) SCHIP2 = 1.0D0 - COSCHI*COSCHI ZCHI = CAPR2*(ZHBRP1*SCHIP2 + ZHBRP2*SCHIP2*SCHIP2) ENDIF Z(1) = 0.1675D0 + ZCHI Z(3) = Z(1) Z(2) = ZHHP1*R2P2/(ZHHP2+R2P2) C C Compute the LEPS constants C DO 20 I = 1, 3 ZPO(I) = 1.0D0+Z(I) OP3Z(I) = 1.0D0+3.0D0*Z(I) TOP3Z(I) = 2.0D0*OP3Z(I) ZP3(I) = Z(I)+3.0D0 TZP3(I) = 2.0D0*ZP3(I) DO4Z(I) = DE11(I)/4.0D0/ZPO(I) B(I) = BETA11(I)*DO4Z(I)*2.0D0 20 CONTINUE PE = 0.D0 DO 30 I = 1, 3 X(I) = EXP(-BETA11(I)*(RR(I)-RE11(I))) COUL(I) = DO4Z(I) * (ZP3(I)*X(I) - TOP3Z(I)) * X(I) EXCH(I) = DO4Z(I) * (OP3Z(I)*X(I) - TZP3(I)) * X(I) PE = PE + COUL(I) 30 CONTINUE RAD = SQRT((EXCH(1) - EXCH(2)) ** 2 + & (EXCH(2) - EXCH(3)) ** 2 + & (EXCH(3) - EXCH(1)) ** 2 ) PE = PE - (RAD / R211) + EZERO(1) C C Compute the three-center term C R1P3 = RR(1) + RR(3) A1 = V3CP1 A2 = V3CP2 A3 = V3CP3 A4 = V3CP4 A5 = V3CP5 A6 = V3CP6 C R1M3 = RR(1) - RR(3) R1P3M2 = R1P3 - RR(2) R1M3P2 = R1M3*R1M3 R132P2 = R1P3M2*R1P3M2 C C Compute the bond angle from the three internal coordinates C DIST = RR(1)*RR(1) + RR(3)*RR(3) - RR(2)*RR(2) COSTH = DIST/(2.0D0*RR(1)*RR(3)) SINTP2 = 1.0D0 - COSTH*COSTH SINTP6 = SINTP2*SINTP2*SINTP2 SINTP8 = SINTP6*SINTP2 FCN4 = 1.D0 + A5*SINTP2 + A6*SINTP8 C V3C = A1*FCN4*exp(-(a2*r1p3+a3*r1m3p2+a4*r132p2)) C C Sum all the terms that make up the energy C PE = PE + V3C ENGYGS = PE+xlamb11/3.d0 c RETURN END C SUBROUTINE PREPOT12 IMPLICIT DOUBLE PRECISION (A-H,O-Z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C PARAMETER(CANGAU = 0.52917706D0) PARAMETER(CHARKC = 627.5095D0) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /SATOCM/ ZHHP1,ZHHP2,ZHBRP1,ZHBRP2,Z(3),DZ(3,3) COMMON /V3CCM/ V3CP1,V3CP2,V3CP3,V3CP4,V3CP5,V3CP6, + V3C,DV3C(3) COMMON /LENGCM/ X(3),COUL(3),EXCH(3),RAD COMMON /LSATCM/ ZPO(3),OP3Z(3),ZP3(3),TZP3(3),TOP3Z(3), + DO4Z(3) COMMON /LDERCM/ DXDR(3,3),DEQ(3),DERAD(3) COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C RETURN END C SUBROUTINE POT12 C C ENTRY POT12(rr,e,n) IMPLICIT DOUBLE PRECISION (A-H,O-Z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C PARAMETER(CANGAU = 0.52917706D0) PARAMETER(CHARKC = 627.5095D0) PARAMETER(xlamb12 = 0.4568d0/27.21161d0) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USROCM/ PENGYGS,PENGYES(ISURF), + PENGYIJ(JSURF), + DGSCART(NATOM,3),DESCART(NATOM,3,ISURF), + DIJCART(NATOM,3,JSURF) C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /SATOCM/ ZHHP1,ZHHP2,ZHBRP1,ZHBRP2,Z(3),DZ(3,3) COMMON /V3CCM/ V3CP1,V3CP2,V3CP3,V3CP4,V3CP5,V3CP6, + V3C,DV3C(3) COMMON /LENGCM/ X(3),COUL(3),EXCH(3),RAD COMMON /LSATCM/ ZPO(3),OP3Z(3),ZP3(3),TZP3(3),TOP3Z(3), + DO4Z(3) COMMON /LDERCM/ DXDR(3,3),DEQ(3),DERAD(3) COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C ENGYIJ(1)=-dsqrt(2.d0)*xlamb12/3.d0 C RETURN END C SUBROUTINE PREPOT22 IMPLICIT DOUBLE PRECISION (A-H,O-Z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C PARAMETER(CANGAU = 0.52917706D0) PARAMETER(CHARKC = 627.5095D0) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /SATOCM/ ZHHP1,ZHHP2,ZHBRP1,ZHBRP2,Z(3),DZ(3,3) COMMON /V3CCM/ V3CP1,V3CP2,V3CP3,V3CP4,V3CP5,V3CP6, + V3C,DV3C(3) COMMON /LENGCM/ X(3),COUL(3),EXCH(3),RAD COMMON /LSATCM/ ZPO(3),OP3Z(3),ZP3(3),TZP3(3),TOP3Z(3), + DO4Z(3) COMMON /LDERCM/ DXDR(3,3),DEQ(3),DERAD(3) COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C COMMON /PRE22CM/ D22(3),DE22(3),RE22(3),BETAA22(3),R222, + CCON,BETA22(3) C WRITE (NFLAG(18),100) D22, RE22, BETAA22, + ZHHP1, ZHHP2, ZHBRP1, ZHBRP2, + V3CP1, V3CP2, V3CP3, V3CP4, V3CP5 C C Convert the constants to atomic units C DO 10 I = 1, 3 DE22(I) = D22(I) / CHARKC RE22(I) = RE22(I) / CANGAU BETA22(I) = BETAA22(I) * CANGAU 10 CONTINUE C C Initialize the asyptotic energy terms C EASYBC = DE22(2) EASYAC = DE22(3) EASYBA = DE22(1) C 100 FORMAT(/,2X,T5,'PREPOT22 has been called for the BrH2 potential', * ' SEC', * /,2X,T5,'Potential parameters:', * /,2X,T5,'Bond:',T38,'BrH',T49,'HH',T58,'HBr', * /,2X,T5,'Dissociation energies:', * T35,F10.5,T45,F10.5,T55,F10.5, * /,2X,T5,'Equilibrium bond lengths:', * T35,F10.5,T45,F10.5,T55,F10.5, * /,2X,T5,'Morse betas:', * T35,F10.5,T45,F10.5,T55,F10.5, * /,2X,T5,'Parameters for ZHH: ',T45,F10.5,T55,F10.5, * /,2X,T5,'Parameters for ZHBr: ',T45,F10.5,T55,F10.5, * /,2X,T5,'Parameters for V3c: ',5(T45,F10.5,T55,F10.5,/)) C RETURN END C SUBROUTINE POT22 C C ENTRY POT22(rr,e,n) IMPLICIT DOUBLE PRECISION (A-H,O-Z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C PARAMETER (CANGAU = 0.52917706D0) PARAMETER (CHARKC = 627.5095D0) PARAMETER (xlamb22 = 0.4568d0/27.21161d0) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USROCM/ PENGYGS,PENGYES(ISURF), + PENGYIJ(JSURF), + DGSCART(NATOM,3),DESCART(NATOM,3,ISURF), + DIJCART(NATOM,3,JSURF) C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /SATOCM/ ZHHP1,ZHHP2,ZHBRP1,ZHBRP2,Z(3),DZ(3,3) COMMON /V3CCM/ V3CP1,V3CP2,V3CP3,V3CP4,V3CP5,V3CP6, + V3C,DV3C(3) COMMON /LENGCM/ X(3),COUL(3),EXCH(3),RAD COMMON /LSATCM/ ZPO(3),OP3Z(3),ZP3(3),TZP3(3),TOP3Z(3), + DO4Z(3) COMMON /LDERCM/ DXDR(3,3),DEQ(3),DERAD(3) COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C COMMON /PRE22CM/ D22(3),DE22(3),RE22(3),BETAA22(3),R222, + CCON,BETA22(3) C DIMENSION RR(3) C rr(1)=r(1) rr(2)=r(2) rr(3)=r(3) y2=exp(-beta22(2)*(rr(2)-re22(2))) y1=exp(-beta22(1)*(rr(1)-re22(1))) y3=exp(-beta22(3)*(rr(3)-re22(3))) vmorse=de22(2)*(y2**2-2.d0*y2) vanti1=de22(1)*(y1**2+2.d0*y1) vanti3=de22(3)*(y3**2+2.d0*y3) pe=EZERO(2) + + vmorse+(vanti1+vanti3)*ccon+2.d0*xlamb22/3.d0 ENGYES(1)=pe c RETURN END C BLOCK DATA PTPACM IMPLICIT DOUBLE PRECISION (A-H,O-Z) C CHARACTER*75 REF(5) C PARAMETER (N3ATOM = 75) PARAMETER (ISURF = 5) PARAMETER (JSURF = ISURF*(ISURF+1)/2) C PARAMETER (PI = 3.141592653589793D0) PARAMETER (NATOM = 25) C PARAMETER(CANGAU = 0.52917706D0) PARAMETER(CHARKC = 627.5095D0) C COMMON /PT1CM/ R(N3ATOM),ENGYGS,DEGSDR(N3ATOM) COMMON /PT3CM/ EZERO(ISURF+1) COMMON /ASYCM/ EASYBC, EASYAC, EASYBA COMMON /PT4CM/ ENGYES(ISURF),DEESDR(N3ATOM,ISURF) COMMON /PT5CM/ ENGYIJ(JSURF),DEIJDR(N3ATOM,JSURF) C COMMON/INFOCM/CARTNU(NATOM,3),INDEXES(NATOM), + IRCTNT,NATOMS,ICARTR,MDER,MSURF,REF C COMMON/USROCM/ PENGYGS,PENGYES(ISURF), + PENGYIJ(JSURF), + DGSCART(NATOM,3),DESCART(NATOM,3,ISURF), + DIJCART(NATOM,3,JSURF) C COMMON/USRICM/ CART(NATOM,3),ANUZERO, + NULBL(NATOM),NFLAG(20), + NASURF(ISURF+1,ISURF+1),NDER C COMMON /SATOCM/ ZHHP1,ZHHP2,ZHBRP1,ZHBRP2,Z(3),DZ(3,3) COMMON /V3CCM/ V3CP1,V3CP2,V3CP3,V3CP4,V3CP5,V3CP6, + V3C,DV3C(3) COMMON /LENGCM/ X(3),COUL(3),EXCH(3),RAD COMMON /LSATCM/ ZPO(3),OP3Z(3),ZP3(3),TZP3(3),TOP3Z(3), + DO4Z(3) COMMON /LDERCM/ DXDR(3,3),DEQ(3),DERAD(3) COMMON /PRE11CM/ D11(3),DE11(3),RE11(3),BETAA11(3),R211, + BETA11(3) C COMMON /PRE22CM/ D22(3),DE22(3),RE22(3),BETAA22(3),R222, + CCON,BETA22(3) C C Initialize the potential parameters NASURF and NDER C DATA NASURF /1,35*0/ DATA NDER /0/ DATA NFLAG /1,1,15*0,6,0,0/ C DATA ANUZERO /0.0D0/ DATA ICARTR,MSURF,MDER/3,1,0/ DATA NULBL /25*0/ DATA NATOMS /3/ C DATA D11 /90.4473D0, 109.559D0, 90.4473D0/ DATA RE11 /1.41443D0, 0.74144D0, 1.41443D0/ DATA BETAA11 /1.81088D0, 1.94198D0, 1.81088D0/ DATA R211 /1.41421356D0/ C DATA D22 /90.4473D0, 109.559D0, 90.4473D0/ DATA RE22 /1.41443D0, 0.74144D0, 1.41443D0/ DATA BETAA22 /1.81088D0, 1.94198D0, 1.81088D0/ DATA R222 /1.41421356D0/ C DATA CCON /0.5d0/ C DATA ZHHP1 / 2.91230499D-1 / DATA ZHHP2 / 4.99160974D0 / DATA ZHBRP1 / 3.84262775D-3 / DATA ZHBRP2 / 2.87642885D-3 / DATA V3CP1 / 1.67457884D0 / DATA V3CP2 / 7.09518875D-1 / DATA V3CP3 / 1.87582679D-1 / DATA V3CP4 / 2.43517074D-1 / DATA V3CP5 / 2.04145206D-1 / DATA V3CP6 / 2.57833022D0 / C END