SUBROUTINE REFER IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON 1 /REFS/ ALLREF(107,6) 2 /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 3 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 4 NCLOSE,NOPEN,NDUMY,FRACT 5 /KEYWRD/ KEYWRD LOGICAL ALLOK, ELEMNS(107), MIXOK, MIX SAVE MIX CHARACTER KEYWRD*241, ALLREF*80 DATA MIX/.FALSE./ MIXOK=(INDEX(KEYWRD,'PARASOK').NE.0) DO 10 I=1,102 10 ELEMNS(I)=.FALSE. IF(INDEX(KEYWRD,'PM3').NE.0)THEN MODE=4 ELSEIF(INDEX(KEYWRD,'AM1').NE.0)THEN MODE=3 ELSEIF(INDEX(KEYWRD,'MINDO').NE.0)THEN MODE=2 ELSEIF(INDEX(KEYWRD,'PDG').NE.0)THEN MODE=5 ELSEIF(INDEX(KEYWRD,'MDG').NE.0)THEN MODE=6 ELSE MODE=1 ENDIF ALLREF(99,MODE)=' DUMMY ATOMS ARE USED; THESE DO NOT AFFECT ' 1//'THE CALCULATION' ALLREF(100,MODE)=' ' DO 20 I=1,NUMAT J=NAT(I) 20 ELEMNS(J)=.TRUE. ALLOK=.TRUE. DO 30 I=1,102 IF(ELEMNS(I))THEN IF(I.LT.99.AND..NOT.MIX.AND.MODE.EQ.3) 1MIX=(INDEX(ALLREF(I,3),'MNDO').NE.0) IF(ALLREF(I,MODE)(1:1).NE.' ')THEN WRITE(6,'(A,I3)')' DATA ARE NOT AVAILABLE FOR ELEMENT NO. 1',I ALLOK=.FALSE. ELSE WRITE(6,'(A)')ALLREF(I,MODE) ENDIF ENDIF 30 CONTINUE IF(MIX.AND..NOT.MIXOK)THEN WRITE(6,40) 1 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH ONLY MNDO', 2 'PARAMETERS ARE AVAILABLE. SUCH MIXTURES OF METHODS ARE', 3 'VERY RISKY AND HAVE NOT BEEN FULLY TESTED. IF YOU FEEL', 4 'THE RISK IS WORTH WHILE - CHECK THE MANUAL FIRST - THEN', 5 'SPECIFY "PARASOK" IN THE KEYWORDS' STOP ENDIF IF(ALLOK)RETURN WRITE(6,40) 1 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH', 2 'NO PARAMETERS ARE AVAILABLE. CALCULATION STOPPED.' STOP 40 FORMAT(/////10X,A,4(/10X,A)) END