2 IMPLICIT DOUBLE PRECISION (A-H,O-Z)
6 2 /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
7 3 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
8 4 NCLOSE,NOPEN,NDUMY,FRACT
10 LOGICAL ALLOK, ELEMNS(107), MIXOK, MIX
12 CHARACTER KEYWRD*241, ALLREF*80
14 MIXOK=(INDEX(KEYWRD,'PARASOK').NE.0)
17 IF(INDEX(KEYWRD,'PM3').NE.0)THEN
19 ELSEIF(INDEX(KEYWRD,'AM1').NE.0)THEN
21 ELSEIF(INDEX(KEYWRD,'MINDO').NE.0)THEN
23 ELSEIF(INDEX(KEYWRD,'PDG').NE.0)THEN
25 ELSEIF(INDEX(KEYWRD,'MDG').NE.0)THEN
30 ALLREF(99,MODE)=' DUMMY ATOMS ARE USED; THESE DO NOT AFFECT '
39 IF(I.LT.99.AND..NOT.MIX.AND.MODE.EQ.3)
40 1MIX=(INDEX(ALLREF(I,3),'MNDO').NE.0)
41 IF(ALLREF(I,MODE)(1:1).NE.' ')THEN
42 WRITE(6,'(A,I3)')' DATA ARE NOT AVAILABLE FOR ELEMENT NO.
46 WRITE(6,'(A)')ALLREF(I,MODE)
50 IF(MIX.AND..NOT.MIXOK)THEN
52 1 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH ONLY MNDO',
53 2 'PARAMETERS ARE AVAILABLE. SUCH MIXTURES OF METHODS ARE',
54 3 'VERY RISKY AND HAVE NOT BEEN FULLY TESTED. IF YOU FEEL',
55 4 'THE RISK IS WORTH WHILE - CHECK THE MANUAL FIRST - THEN',
56 5 'SPECIFY "PARASOK" IN THE KEYWORDS'
61 1 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH',
62 2 'NO PARAMETERS ARE AVAILABLE. CALCULATION STOPPED.'
64 40 FORMAT(/////10X,A,4(/10X,A))