From vaxinf@chclu.chemie.uni-konstanz.de Fri Aug 19 09:39:15 1994 Date: Fri, 19 Aug 1994 15:22:29 CET From: Eberhard Heuser-Hofmann To: chemistry@ccl.net CC: vaxinf@chclu.chemie.uni-konstanz.de Message-ID: <009832FE.97096FAD.7115@chclu.chemie.uni-konstanz.de> Subject: mopac7; caution: found some bugs in the source Hi, There was an announcement of mopac7 for linux. I've found some bugs in the source, that one can get from ccl.net and I'm not sure if this was corrected in the version mentioned above. Perhaps this will initialize a posting of bugs for that package by Jimmy Stewart? regards Eberhard Heuser-Hofmann Univ.Konstanz Germany ************ File BTOC.F Changed (typo) 75 I1=NPS2+NDEN*NPS 76 DO 120 I=1,NDEN ****** File BTOC.F Original 75 I1=NSP2+NDEN*NSP 76 DO 120 I=1,NDEN ************ ************ File DCART.F Changed (IW not initialized) 176 IW=6 177 WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X, ****** File DCART.F Original 176 WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X, ************ ************ File DCART.F Changed (IROT not initialized) 190 IROT=2 191 IF (ANADER) REWIND IROT ****** File DCART.F Original 189 IF (ANADER) REWIND IROT ************ ************ File GREENF.F Changed (M2 never used) 660 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M)-EIG(N))) 661 200 CONTINUE ****** File GREENF.F Original 660 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M2)-EIG(N))) 661 200 CONTINUE ************ ************ File SETUPG.F Changed (wrong commom) 7 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 8 C SET-UP THE STEWART'S STO-6G EXPANSIONS ****** File SETUPG.F Original 7 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 8 C SET-UP THE STEWART'S STO-6G EXPANSIONS ************ ************ File WRITMO.F Changed (IW not initialized) 158 IW=6 159 WRITE(IW,'( 10X,''DIELECTRIC ENERGY ='',F17.5,'' EV'' ****** File WRITMO.F Original 158 WRITE(IW,'( 10X,''DIELECTRIC ENERGY ='',F17.5,'' EV'' ************ ************ File ESP.F Changed (wrong commom) 673 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 674 COMMON /VECTOR/ C(MORB2*2+MAXORB*2) ****** File ESP.F Original 673 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 674 COMMON /VECTOR/ C(MORB2*2+MAXORB*2) ************ ************ File ESP.F Changed (wrong commom) 1223 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1224 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1225 C SET-UP THE STEWART'S STO-3G EXPANSIONS ****** File ESP.F Original 1223 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1224 C SET-UP THE STEWART'S STO-3G EXPANSIONS ************ ************ File ESP.F Changed (wrong commom) 1331 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1332 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1333 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ****** File ESP.F Original 1330 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1331 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ************ ************ File ESP.F Changed (wrong commom) 1479 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1480 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1481 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ****** File ESP.F Original 1477 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1478 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ************ ************ File ESP.F Changed (wrong commom) 1685 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1686 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1687 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ****** File ESP.F Original 1682 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1683 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ************