./biology/mopac, Molecular energy calculation program

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Branch: CURRENT, Version: 7.0nb1, Package name: mopac-7.0nb1, Maintainer: pkgsrc-users

MOPAC is a general-purpose semi-empirical molecular orbital package for the
study of chemical structures and reactions. The semi-empirical Hamiltonians
MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the
calculation to obtain molecular orbitals, the heat of formation and its
derivative with respect to molecular geometry. Using these results MOPAC
calculates the vibrational spectra, thermodynamic quantities, isotopic
substitution effects and force constants for molecules, radicals, ions, and
polymers. For studying chemical reactions, a transition state location
routine and two transition state optimizing routines are available.


Master sites:

Filesize: 592.167 KB

Version history: (Expand)


CVS history: (Expand)


   2021-10-26 12:03:45 by Nia Alarie | Files touched by this commit (73)
Log message:
biology: Replace RMD160 checksums with BLAKE2s checksums

All checksums have been double-checked against existing RMD160 and
SHA512 hashes
   2021-10-07 15:19:44 by Nia Alarie | Files touched by this commit (73)
Log message:
biology: Remove SHA1 hashes for distfiles
   2015-12-26 23:36:07 by David A. Holland | Files touched by this commit (2)
Log message:
Fix build.

1. Compile C code with the C compiler, not the fortran compiler.
2. Use f2c, not g95, as the fortran compiler.

XXX  This package builds only with f2c, not g95.
XXX  There does not appear to be any way to specify this other
XXX  than by abusively setting PKGSRC_FORTRAN. So do that for now.
   2015-11-02 19:42:23 by Alistair G. Crooks | Files touched by this commit (38)
Log message:
Add SHA512 digests for distfiles for biology category.

Existing SHA1 digests verified, all found to be the same on the
machine holding the existing distfiles (morden).  Existing SHA1
digests retained for now as an audit trail.
   2015-06-27 09:08:14 by David A. Holland | Files touched by this commit (2)
Log message:
Pass -freal-loops if the compiler is clang or gcc. This does not fix
the build, but it gets further now.
   2012-09-11 22:32:15 by Aleksej Saushev | Files touched by this commit (31)
Log message:
"user-destdir" is default these days
   2010-07-30 12:36:34 by Aleksej Saushev | Files touched by this commit (51)
Log message:
"fortran" -> "fortran77" except where it is clear that it \ 
isn't F77.
"fortran" is alias of "fortran77" for now, but it will \ 
change later.
   2009-12-03 20:01:05 by Aleksej Saushev | Files touched by this commit (1)
Log message:
libf2c did split