SUBROUTINE WRTKEY(KEYWRD) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE "SIZES" CHARACTER*80 KEYWRD, ALLKEY *********************************************************************** * * WRTKEY CHECKS ALL KEY-WORDS AND PRINTS THOSE IT RECOGNIZES. IF IT * FINDS A WORD IT DOES NOT RECOGNIZE THE PROGRAM WILL BE STOPPED. * *********************************************************************** LOGICAL UHF, TRIP, BIRAD, EXCI, CI, WORD LOGICAL AM1, MNDO, MINDO3, PM3 CHARACTER SPACE*1, DOT*1, ZERO*1, NINE*1, CH*1, CHRONO*7 DATA SPACE,DOT,ZERO,NINE /' ','.','0','9'/ DATA AM1, MNDO, MINDO3, PM3 /4*.FALSE./ ALLKEY=KEYWRD IF(WORD(ALLKEY,'AUTHOR')) THEN WRITE(6,'(10X,'' MOPAC - A GENERAL MOLECULAR ORBITAL PACKAGE'', 1/ ,10X,'' ORIGINAL VERSION WRITTEN IN 1983'')') WRITE(6,'(10X,'' BY JAMES J. P. STEWART AT THE'',/ 1 ,10X,'' UNIVERSITY OF TEXAS AT AUSTIN'',/ 2 ,10X,'' AUSTIN, TEXAS, 78712'')') ENDIF IF (WORD(ALLKEY,'VECT') ) WRITE(6,70) IF (WORD(ALLKEY,' EXTE') ) THEN I=INDEX(KEYWRD,' EXTE') J=INDEX(KEYWRD(I:),'=')+I I=INDEX(KEYWRD(J:),' ')+J-1 WRITE(6,80)KEYWRD(J:I) ENDIF MAXGEO=0 IF (WORD(ALLKEY,' DENS') ) WRITE(6,90) IF (WORD(ALLKEY,'SPIN') ) WRITE(6,100) IF (WORD(ALLKEY,' DEPVAR') ) 1WRITE(6,110)READA(KEYWRD,INDEX(KEYWRD,'DEPVAR')) IF (WORD(ALLKEY,' DEP ') )WRITE(6,120) IF (WORD(ALLKEY,'VELO') )WRITE(6,130) IF (WORD(ALLKEY,'TIMES') )WRITE(6,140) IF (WORD(ALLKEY,'PARASOK') ) WRITE(6,150) IF (WORD(ALLKEY,'FLEPO') ) WRITE(6,160) IF (WORD(ALLKEY,'BONDS') ) WRITE(6,170) IF (WORD(ALLKEY,'GEO-OK') ) WRITE(6,180) IF (WORD(ALLKEY,'FOCK') ) WRITE(6,190) IF (WORD(ALLKEY,'LARGE') ) WRITE(6,200) IF (WORD(ALLKEY,' S1978') ) WRITE(6,210) IF (WORD(ALLKEY,' SI1978') ) WRITE(6,220) IF (WORD(ALLKEY,' GRAP') ) WRITE(6,230) IF (WORD(ALLKEY,'1ELEC') ) WRITE(6,240) IF (WORD(ALLKEY,' NOMM') ) WRITE(6,260) IF (WORD(ALLKEY,' MMOK') ) WRITE(6,265) IF (WORD(ALLKEY,'INTERP') ) WRITE(6,270) IF (WORD(ALLKEY,' ESR') ) WRITE(6,250) IF (WORD(ALLKEY,'DFP') ) WRITE(6,280) IF (WORD(ALLKEY,'ANALYT') ) WRITE(6,290) IF (WORD(ALLKEY,' MECI') ) WRITE(6,300) IF (WORD(ALLKEY,'LOCAL') ) WRITE(6,340) IF (WORD(ALLKEY,'MULLIK') ) WRITE(6,350) IF (WORD(ALLKEY,' XYZ') ) WRITE(6,360) IF (WORD(ALLKEY,' PI') ) WRITE(6,370) IF (WORD(ALLKEY,'ECHO') ) WRITE(6,380) IF (WORD(ALLKEY, 'SING') ) WRITE(6,540) IF (WORD(ALLKEY, 'DOUB') ) WRITE(6,550) IF (WORD(ALLKEY, 'QUAR') ) WRITE(6,570) IF (WORD(ALLKEY, 'QUIN') ) WRITE(6,580) IF (WORD(ALLKEY, 'SEXT') ) WRITE(6,590) IF (WORD(ALLKEY,'H-PRIO') ) WRITE(6,390) IF (WORD(ALLKEY,'X-PRIO') ) WRITE(6,400) IF (WORD(ALLKEY,'T-PRIO') ) WRITE(6,410) IF (WORD(ALLKEY,'POWSQ') ) WRITE(6,420) IF (WORD(ALLKEY,'POLAR') ) WRITE(6,430) IF (WORD(ALLKEY,'DEBUG ') ) WRITE(6,440) IF (WORD(ALLKEY,'RESTART') ) WRITE(6,450) IF (WORD(ALLKEY,'IRC=') ) THEN MAXGEO=1 WRITE(6,460)NINT(READA(KEYWRD,INDEX(KEYWRD,'IRC='))) ELSEIF (WORD(ALLKEY,'IRC') ) THEN MAXGEO=1 WRITE(6,470) ENDIF IF (WORD(ALLKEY,'CHARGE') ) 1 WRITE(6,480)NINT(READA(KEYWRD,INDEX(KEYWRD,'CHARGE'))) IF (WORD(ALLKEY,'GRAD') ) WRITE(6,490) UHF=(WORD(ALLKEY,'UHF') ) IF(UHF)WRITE(6,500) BIRAD=(WORD(ALLKEY,'BIRAD') ) IF(BIRAD)WRITE(6,520) EXCI=(WORD(ALLKEY,'EXCITED') ) IF(EXCI) WRITE(6,530) TRIP=(WORD(ALLKEY,'TRIPLET') ) IF(TRIP)WRITE(6,560) IF (WORD(ALLKEY,'SYM') ) WRITE(6,600) IF(WORD(ALLKEY,'OPEN('))THEN I=INDEX(KEYWRD,'OPEN(') IELEC=READA(KEYWRD,I) ILEVEL=READA(KEYWRD,I+7) WRITE(6,620)IELEC,ILEVEL ENDIF IF(WORD(ALLKEY,'MICROS')) 1WRITE(6,610)INT(READA(KEYWRD,INDEX(KEYWRD,'MICROS'))) IF(WORD(ALLKEY,'DRC='))THEN MAXGEO=1 WRITE(6,320)READA(KEYWRD,INDEX(KEYWRD,'DRC=')) ELSEIF (WORD(ALLKEY,' DRC') ) THEN MAXGEO=1 WRITE(6,310) ENDIF IF(WORD(ALLKEY,'KINE')) 1WRITE(6,330)READA(KEYWRD,INDEX(KEYWRD,'KINE')) CHRONO='SECONDS' IF(WORD(ALLKEY,' T=')) THEN I=INDEX(KEYWRD,' T=') TIME=READA(KEYWRD,I) DO 10 J=I+3,80 IF( KEYWRD(J+1:J+1).EQ.' ') THEN CH=KEYWRD(J:J) IF( CH .EQ. 'M') CHRONO='MINUTES' IF( CH .EQ. 'H') CHRONO='HOURS' IF( CH .EQ. 'D') CHRONO='DAYS' GOTO 20 ENDIF 10 CONTINUE 20 CONTINUE IF(TIME.LT.99999.9D0)THEN WRITE(6,630)TIME,CHRONO ELSE WRITE(6,640)TIME,CHRONO ENDIF ELSE WRITE(6,630)MAXTIM*1.D0,CHRONO ENDIF CHRONO='SECONDS' IF(WORD(ALLKEY,' DUMP')) THEN TDUMP=READA(KEYWRD,INDEX(KEYWRD,' DUMP')) DO 30 J=I+6,80 IF( KEYWRD(J+1:J+1).EQ.' ') THEN CH=KEYWRD(J:J) IF( CH .EQ. 'M') CHRONO='MINUTES' IF( CH .EQ. 'H') CHRONO='HOURS' IF( CH .EQ. 'D') CHRONO='DAYS' GOTO 40 ENDIF 30 CONTINUE 40 CONTINUE IF(TDUMP.LT.99999.9D0)THEN WRITE(6,650)TDUMP,CHRONO ELSE WRITE(6,660)TDUMP,CHRONO ENDIF ELSE WRITE(6,650)MAXDMP*1.D0,CHRONO ENDIF IF (WORD(ALLKEY,'1SCF') ) THEN WRITE(6,670) IF(INDEX(KEYWRD,'RESTART').EQ.0)MAXGEO=MAXGEO+1 ENDIF IF(INDEX(ALLKEY,'C.I.').NE.0) 1WRITE(6,680)INT(READA(KEYWRD,INDEX(KEYWRD,'C.I.')+5)) CI=WORD(ALLKEY,'C.I.') IF (WORD(ALLKEY,'DFORCE') ) THEN WRITE(6,690) MAXGEO=MAXGEO+1 ELSEIF (WORD(ALLKEY,'FORCE') ) THEN WRITE(6,700) MAXGEO=MAXGEO+1 ENDIF METHOD=0 IF (WORD(ALLKEY,'MINDO') ) THEN WRITE(6,710) MINDO3=.TRUE. METHOD=1 ENDIF IF (WORD(ALLKEY,'AM1') ) THEN WRITE(6,720) AM1=.TRUE. METHOD=METHOD+1 ENDIF IF (WORD(ALLKEY,'PM3') ) THEN WRITE(6,730) PM3=.TRUE. METHOD=METHOD+1 ENDIF IF (WORD(ALLKEY,'MNDO') ) THEN MNDO=.TRUE. METHOD=METHOD+1 ENDIF IF (WORD(ALLKEY,'PREC') ) WRITE(6,740) IF (WORD(ALLKEY,'NOINTER') ) WRITE(6,750) IF (WORD(ALLKEY,'ISOTOPE') ) WRITE(6,760) IF (WORD(ALLKEY,'DENOUT') ) WRITE(6,770) IF (WORD(ALLKEY,'SHIFT') ) WRITE(6,780) 1 READA(KEYWRD,INDEX(KEYWRD,'SHIFT')) IF (WORD(ALLKEY,'OLDENS') ) WRITE(6,790) IF (WORD(ALLKEY,'SCFCRT') ) WRITE(6,800) 1 READA(KEYWRD,INDEX(KEYWRD,'SCFCRT')) IF (WORD(ALLKEY,'ENPART') ) WRITE(6,810) IF (WORD(ALLKEY,'NOXYZ') ) WRITE(6,820) IF (WORD(ALLKEY,'SIGMA') ) THEN WRITE(6,830) MAXGEO=MAXGEO+1 ENDIF IF (WORD(ALLKEY,'NLLSQ') ) THEN WRITE(6,840) MAXGEO=MAXGEO+1 ENDIF IF (WORD(ALLKEY,'ROOT') ) WRITE(6,850) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'ROOT'))) IF (WORD(ALLKEY,'TRANS=') ) THEN WRITE(6,870)NINT(READA(KEYWRD,INDEX(KEYWRD,'TRANS='))) ELSEIF (WORD(ALLKEY,'TRANS') ) THEN WRITE(6,860) ENDIF IF (WORD(ALLKEY,'SADDLE') ) THEN WRITE(6,880) MAXGEO=MAXGEO+1 ENDIF IF (WORD(ALLKEY,' LET') ) WRITE(6,890) IF (WORD(ALLKEY,'COMPFG') ) WRITE(6,900) IF (WORD(ALLKEY,'DERIV') ) WRITE(6,910) IF (WORD(ALLKEY,'FULSCF') ) WRITE(6,920) IF (WORD(ALLKEY,'DCART') ) WRITE(6,930) IF (WORD(ALLKEY,'GNORM') ) WRITE(6,940) 1 READA(KEYWRD,INDEX(KEYWRD,'GNORM')) IF (WORD(ALLKEY,'FMAT') ) WRITE(6,950) IF (WORD(ALLKEY,'HCORE') ) WRITE(6,960) IF (WORD(ALLKEY,'ITER') ) WRITE(6,970) IF (WORD(ALLKEY,'PULAY') ) WRITE(6,980) IF (WORD(ALLKEY,'LINMIN') ) WRITE(6,990) IF (WORD(ALLKEY,'LOCMIN') ) THEN WRITE(6,1000) I=INDEX(KEYWRD,'LOCMIN') KEYWRD(I:I+5)='LINMIN' ENDIF IF (WORD(ALLKEY,' STEP1') )WRITE(6,1010) 1 READA(KEYWRD,INDEX(KEYWRD,'STEP1')+6) IF (WORD(ALLKEY,' STEP2') )WRITE(6,1020) 1 READA(KEYWRD,INDEX(KEYWRD,'STEP2')+6) IF (WORD(ALLKEY,'BAR') ) WRITE(6,1030) 1 READA(KEYWRD,INDEX(KEYWRD,'BAR')) IF (WORD(ALLKEY,'DEBUGPULAY') ) WRITE(6,1040) IF (WORD(ALLKEY,'CAMP') ) WRITE(6,1050) IF (WORD(ALLKEY,'KING') ) WRITE(6,1050) IF (WORD(ALLKEY,'EIGS') ) WRITE(6,1060) IF (WORD(ALLKEY,'MOLDAT') ) WRITE(6,1070) IF (WORD(ALLKEY,'HYPERF') ) WRITE(6,1080) IF (WORD(ALLKEY,'OPCI') ) WRITE(6,1090) IF (WORD(ALLKEY,' PL') ) WRITE(6,1100) IF (WORD(ALLKEY,'SEARCH') ) THEN WRITE(6,1110) I=INDEX(KEYWRD,'SEARCH') KEYWRD(I:I+5)='LINMIN' ENDIF IF (WORD(ALLKEY,'CYCLES') ) WRITE(6,1130) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'CYCLES'))) IF (WORD(ALLKEY,'FILL') ) WRITE(6,1120) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'FILL'))) IF (WORD(ALLKEY,'ITRY') ) WRITE(6,1160) 1 NINT(READA(KEYWRD,INDEX(KEYWRD,'ITRY'))) IF (WORD(ALLKEY,'0SCF') ) WRITE(6,1180) IF(UHF)THEN IF(BIRAD.OR.EXCI.OR.CI)THEN WRITE(6,'(//10X, 1'' UHF USED WITH EITHER BIRAD, EXCITED OR C.I. '')') WRITE(6,1170) GOTO 60 ENDIF ELSE IF(EXCI.AND. TRIP) THEN WRITE(6,'(//10X,'' EXCITED USED WITH TRIPLET'')') WRITE(6,1170) GOTO 60 ENDIF ENDIF IF (INDEX(KEYWRD,'T-PRIO').NE.0.AND. 1INDEX(KEYWRD,'DRC').EQ.0) THEN WRITE (6,'(//10X,''T-PRIO AND NO DRC'')') WRITE (6,1170) GOTO 60 ENDIF IF ( METHOD .GT. 1) THEN WRITE(6,'(//10X, 1'' ONLY ONE OF MINDO, MNDO, AM1 AND PM3 ALLOWED'')') WRITE (6,1170) GOTO 60 ENDIF IF (WORD(ALLKEY,'THERMO') )THEN WRITE(6,1140) IF(WORD(ALLKEY,' ROT')) THEN WRITE(6,1150)NINT(READA(KEYWRD,INDEX(KEYWRD,' ROT'))) ELSE WRITE(6,' 1 (//10X,'' YOU MUST SUPPLY THE SYMMETRY NUMBER "ROT"'')') STOP ENDIF ENDIF IF(MAXGEO.GT.1)THEN WRITE(6,'(//10X,''MORE THAN ONE GEOMETRY OPTION HAS BEEN '', 1''SPECIFIED'',/10X, 2''CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN'')') STOP ENDIF IF(ALLKEY.NE.' ')THEN C C AN UNRECOGNIZED KEY-WORD HAS BEEN USED. FIND IT AND THEN ABANDON THE C RUN J=0 DO 50 I=1,79 IF(ALLKEY(I:I).NE.' '.OR.ALLKEY(I:I+1).NE.' ')THEN J=J+1 KEYWRD(J:J)=ALLKEY(I:I) ENDIF 50 CONTINUE IF(ALLKEY(80:80).NE.' ')THEN J=J+1 KEYWRD(J:J)=ALLKEY(80:80) ENDIF J=MAX(1,J) WRITE(6,'(///10X,''UNRECOGNIZED KEY-WORDS: ('',A,'')'')') 1KEYWRD(:J) WRITE(6,'(///10X,''CALCULATION STOPPED TO AVOID WASTING TIME.'' 1)') STOP ENDIF RETURN 60 WRITE(6,'(//10X,'' CALCULATION ABANDONED, SORRY!'')') STOP 70 FORMAT(' * VECTORS - FINAL EIGENVECTORS TO BE PRINTED') 80 FORMAT(' * EXTERNAL - USE ATOMIC PARAMETERS FROM THE FOLLOWING ' 1,'FILE',/15X,A) 90 FORMAT(' * DENSITY - FINAL DENSITY MATRIX TO BE PRINTED') 100 FORMAT(' * SPIN - FINAL UHF SPIN MATRIX TO BE PRINTED') 110 FORMAT(' * DEPVAR=N - SPECIFIED DISTANCE IS',F7.4, 1' TIMES BOND LENGTH') 120 FORMAT(' * DEP - OUTPUT FORTRAN CODE FOR BLOCK-DATA') 130 FORMAT(' * VELOCITY - INPUT STARTING VELOCITIES FOR DRC') 140 FORMAT(' * TIMES - TIMES OF VARIOUS STAGES TO BE PRINTED') 150 FORMAT(' * PARASOK - USE SOME MNDO PARAMETERS IN AN AM1 CALCULA' 1,'TION') 160 FORMAT(' * FLEPO - PRINT DETAILS OF GEOMETRY OPTIMISATION') 170 FORMAT(' * BONDS - FINAL BOND-ORDER MATRIX TO BE PRINTED') 180 FORMAT(' * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK') 190 FORMAT(' * FOCK - LAST FOCK MATRIX TO BE PRINTED') 200 FORMAT(' * LARGE - EXPANDED OUTPUT TO BE PRINTED') 210 FORMAT(' * S1978 - 1978 SULFUR PARAMETERS TO BE USED') 220 FORMAT(' * SI1978 - 1978 SILICON PARAMETERS TO BE USED') 230 FORMAT(' * GRAPH - GENERATE FILE FOR GRAPHICS') 240 FORMAT(' * 1ELECTRON- FINAL ONE-ELECTRON MATRIX TO BE PRINTED') 250 FORMAT(' * ESR - RHF SPIN DENSITY CALCULATION REQUESTED') 260 FORMAT(' * NOMM - DO NOT MAKE MM CORRECTION TO CONH BARRIER') 265 FORMAT(' * MMOK - APPLY MM CORRECTION TO CONH BARRIER') 270 FORMAT(' * INTERP - PRINT DETAILS OF CAMP-KING CONVERGER') 280 FORMAT(' * DFP - USE DAVIDON FLETCHER POWELL OPTIMIZER') 290 FORMAT(' * ANALYT - USE ANALYTIC DERIVATIVES ') 300 FORMAT(' * MECI - M.E.C.I. WORKING TO BE PRINTED') 310 FORMAT(' * DRC - DYNAMIC REACTION COORDINATE CALCULATION') 320 FORMAT(' * DRC= - HALF-LIFE FOR KINETIC ENERGY LOSS =',F9.2, 1' * 10**(-14) SECONDS') 330 FORMAT(' * KINETIC= - ',F7.3,' KCAL KINETIC ENERGY ADDED TO DRC') 340 FORMAT(' * LOCALIZE - LOCALIZED ORBITALS TO BE PRINTED') 350 FORMAT(' * MULLIK - THE MULLIKEN ANALYSIS TO BE PERFORMED') 360 FORMAT(' * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED') 370 FORMAT(' * PI - BONDS MATRIX, SPLIT INTO SIGMA-PI-DELL', 1' COMPONENTS, TO BE PRINTED') 380 FORMAT(' * ECHO - ALL INPUT DATA TO BE ECHOED BEFORE RUN') 390 FORMAT(' * H-PRIOR - HEAT OF FORMATION TAKES PRIORITY IN DRC') 400 FORMAT(' * X-PRIOR - GEOMETRY CHANGES TAKE PRIORITY IN DRC') 410 FORMAT(' * T-PRIOR - TIME TAKES PRIORITY IN DRC') 420 FORMAT(' * POWSQ - PRINT DETAILS OF WORKING IN POWSQ') 430 FORMAT(' * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER' 1,' POLARIZABILITIES') 440 FORMAT(' * DEBUG - DEBUG OPTION TURNED ON') 450 FORMAT(' * RESTART - CALCULATION RESTARTED') 460 FORMAT(' * IRC=N - INTRINSIC REACTION COORDINATE',I3, 1' DEFINED') 470 FORMAT(' * IRC - INTRINSIC REACTION COORDINATE CALCULATION') 480 FORMAT(3(' *',/),' *',15X,' CHARGE ON SYSTEM =',I3,3(/,' *')) 490 FORMAT(' * GRADIENTS- ALL GRADIENTS TO BE PRINTED') 500 FORMAT(' * UHF - UNRESTRICTED HARTREE-FOCK CALCULATION') 510 FORMAT(' * SINGLET - STATE REQUIRED MUST BE A SINGLET') 520 FORMAT(' * BIRADICAL- SYSTEM HAS TWO UNPAIRED ELECTRONS') 530 FORMAT(' * EXCITED - FIRST EXCITED STATE IS TO BE OPTIMIZED') 540 FORMAT(' * SINGLET - SPIN STATE DEFINED AS A SINGLET') 550 FORMAT(' * DOUBLET - SPIN STATE DEFINED AS A DOUBLET') 560 FORMAT(' * TRIPLET - SPIN STATE DEFINED AS A TRIPLET') 570 FORMAT(' * QUARTET - SPIN STATE DEFINED AS A QUARTET') 580 FORMAT(' * QUINTET - SPIN STATE DEFINED AS A QUINTET') 590 FORMAT(' * SEXTET - SPIN STATE DEFINED AS A SEXTET') 600 FORMAT(' * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED') 610 FORMAT(' * MICROS=N -',I4,' MICROSTATES TO BE SUPPLIED FOR C.I.') 620 FORMAT(' * OPEN(N,N)- THERE ARE',I2,' ELECTRONS IN',I2,' LEVELS') 630 FORMAT(' * T= - A TIME OF',F8.1,' ',A7,' REQUESTED') 640 FORMAT(' * T= - A TIME OF',G11.3,' ',A7,' REQUESTED') 650 FORMAT(' * DUMP=N - RESTART FILE WRITTEN EVERY',F8.1, 1' ',A7) 660 FORMAT(' * DUMP=N - RESTART FILE WRITTEN EVERY',G11.3, 1' ',A7) 670 FORMAT(' * 1SCF - DO 1 SCF AND THEN STOP ') 680 FORMAT(' * C.I.=N -',I2,' M.O.S TO BE USED IN C.I.') 690 FORMAT(' * DFORCE - PRINT HESSIAN MATRIX IN FORCE') 700 FORMAT(' * FORCE - FORCE CALCULATION SPECIFIED') 710 FORMAT(' * MINDO/3 - THE MINDO/3 HAMILTONIAN TO BE USED') 720 FORMAT(' * AM1 - THE AM1 HAMILTONIAN TO BE USED') 730 FORMAT(' * PM3 - THE PM3 HAMILTONIAN TO BE USED') 740 FORMAT(' * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES') 750 FORMAT(' * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED') 760 FORMAT(' * ISOTOPE - FORCE MATRIX WRITTEN TO DISK (CHAN. 9 )') 770 FORMAT(' * DENOUT - DENSITY MATRIX OUTPUT ON CHANNEL 10') 780 FORMAT(' * SHIFT - A DAMPING FACTOR OF',F8.2,' DEFINED') 790 FORMAT(' * OLDENS - INITIAL DENSITY MATRIX READ OF DISK') 800 FORMAT(' * SCFCRT - DEFAULT SCF CRITERION REPLACED BY',G12.3) 810 FORMAT(' * ENPART - ENERGY TO BE PARTITIONED INTO COMPONENTS') 820 FORMAT(' * NOXYZ - CARTESIAN COORDINATES NOT TO BE PRINTED') 830 FORMAT(' * SIGMA - GEOMETRY TO BE OPTIMIZED USING SIGMA.') 840 FORMAT(' * NLLSQ - GRADIENTS TO BE MINIMIZED USING NLLSQ.') 850 FORMAT(' * ROOT - IN A C.I. CALCULATION, ROOT',I2, 1 ' TO BE OPTIMIZED.') 860 FORMAT(' * TRANS - THE REACTION VIBRATION TO BE DELETED FROM', 1' THE THERMO CALCULATION') 870 FORMAT(' * TRANS= - ',I4,' VIBRATIONS ARE TO BE DELETED FROM', 1' THE THERMO CALCULATION') 880 FORMAT(' * SADDLE - TRANSITION STATE TO BE OPTIMIZED') 890 FORMAT(' * LET - OVERRIDE SOME SAFETY CHECKS') 900 FORMAT(' * COMPFG - PRINT HEAT OF FORMATION CALC''D IN COMPFG') 910 FORMAT(' * DERIV - PRINT PART OF WORKING IN SUB. DERIV') 920 FORMAT(' * FULSCF - IN SEARCHES, FULL SCF CALCN''S TO BE DONE') 930 FORMAT(' * DCART - PRINT DETAILS OF WORKING IN DCART') 940 FORMAT(' * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW ',G8.3) 950 FORMAT(' * FMAT - PRINT DETAILS OF WORKING IN FMAT') 960 FORMAT(' * HCORE - PRINT DETAILS OF WORKING IN HCORE') 970 FORMAT(' * ITER - PRINT DETAILS OF WORKING IN ITER') 980 FORMAT(' * PULAY - PULAY''S METHOD TO BE USED IN SCF') 990 FORMAT(' * LINMIN - PRINT DETAILS OF LINE MINIMIZATION') 1000 FORMAT(' * LOCMIN - USE LINMIN INSTEAD OF THIS KEYWORD') 1010 FORMAT(' * STEP1 - FIRST STEP-SIZE IN GRID =',F7.2) 1020 FORMAT(' * STEP2 - SECOND STEP-SIZE IN GRID =',F7.2) 1030 FORMAT(' * BAR= - REDUCE BAR LENGTH BY A MAX. OF',F7.2) 1040 FORMAT(' * DEBUGPULAY-PRINT DETAILS OF WORKING IN PULAY') 1050 FORMAT(' * CAMP,KING- THE CAMP-KING CONVERGER TO BE USED') 1060 FORMAT(' * EIGS - PRINT ALL EIGENVALUES IN ITER') 1070 FORMAT(' * MOLDAT - PRINT DETAILS OF WORKING IN MOLDAT') 1080 FORMAT(' * HYPERFINE- HYPERFINE COUPLING CONSTANTS TO BE' 1,' PRINTED') 1090 FORMAT(' * OPCI - PRINT DETAILS OF WORKING IN OPCI') 1100 FORMAT(' * PL - MONITOR CONVERGANCE IN DENSITY MATRIX') 1110 FORMAT(' * SEARCH - USE LINMIN INSTEAD OF THIS KEYWORD') 1120 FORMAT(' * FILL= - IN RHF CLOSED SHELL, FORCE M.O.',I3,' TO BE 1 FILLED') 1130 FORMAT(' * CYCLES= - DO A MAXIMUM OF ',I4,' CYCLES IN NLLSQ') 1140 FORMAT(' * THERMO - THERMODYNAMIC QUANTITIES TO BE CALCULATED') 1150 FORMAT(' * ROT - SYMMETRY NUMBER OF',I3,' SPECIFIED') 1160 FORMAT(' * ITRY= - DO A MAXIMUM OF',I6,' ITERATIONS FOR SCF') 1170 FORMAT( //10X,' IMPOSSIBLE OPTION REQUESTED,') 1180 FORMAT(' * 0SCF - AFTER READING AND PRINTING DATA, STOP') END LOGICAL FUNCTION WORD(KEYWRD,TESTWD) CHARACTER KEYWRD*80, TESTWD*(*) WORD=.FALSE. 10 J=INDEX(KEYWRD,TESTWD) IF(J.NE.0)THEN 20 IF(KEYWRD(J:J).NE.' ')GOTO 30 J=J+1 GOTO 20 30 WORD=.TRUE. DO 60 K=J,80 IF(KEYWRD(K:K).EQ.'='.OR.KEYWRD(K:K).EQ.' ') THEN C C CHECK FOR ATTACHED '=' SIGN C J=K IF(KEYWRD(J:J).EQ.'=')GOTO 50 C C CHECK FOR SEPARATED '=' SIGN C DO 40 J=K+1,80 IF(KEYWRD(J:J).EQ.'=') GOTO 50 40 IF(KEYWRD(J:J).NE.' ')GOTO 10 C C THERE IS NO '=' SIGN ASSOCIATED WITH THIS KEYWORD C GOTO 10 50 KEYWRD(J:J)=' ' C C THERE MUST BE A NUMBER AFTER THE '=' SIGN, SOMEWHERE C GOTO 20 ENDIF 60 KEYWRD(K:K)=' ' ENDIF RETURN END