Subject: Re: Mopac6.0 under Linux

From: System Admin (Mike Peterson) <[email-masked]>
Date: Thu, 25 Nov 1993 09:23:35 -0500

The same comments I made about MOPAC 93 apply to MOPAC 6 too - make
sure that you do not try to use "stack" variables in subroutines.
Compile everything "static" (automatic SAVE), and you will probably need
to force zeroing of all variables too. I had to make a lot of patches
to the QCPE MOPAC source to make it pass the validation suite, and
there were also some patches posted here (and put in the QCPE Bulletin)
which should be made too. I have found that if you can run this input
file, as well as the validation suite (and I also run every job from
Appendix D), you've probably got a working version:

AM1 DOUBLET TS
 alpha, beta-unsat acid from [email-masked] (George Fitzgerald)
 carboxyl radical for decarboxylation (correct answer is 3.19 Kcal)
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.3262
  O    1.2235372  1      0.000000  0      0.000000  0    1    0    0     -0.2483
  O    1.2372997  1    118.704508  1      0.000000  0    1    2    0     -0.3070
  C    2.1148597  1    157.902093  1   -174.337130  1    1    2    3     -0.0873
  C    1.3006401  1    121.439811  1   -174.074926  1    4    1    3     -0.2313
  H    1.0750946  1     98.120631  1      6.535395  1    4    1    3      0.2176
  H    1.1001354  1    122.939376  1      2.612134  1    5    4    6      0.1720
  H    1.1027606  1    120.905097  1   -178.797410  1    5    4    6      0.1580

Mike.