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tonto-chem - Tonto is a free package for doing quantum chemistry simulations
- Description:
Tonto is a free package for doing quantum chemistry simulations. The main
objective of Tonto is to be simple--simple to understand, simple to use, and
most importantly, simple to hack.
Built using gfortran -O3 -ffast-math -fomit-frame-pointer -ftree-vectorize
Tonto-DEFS = -DUSE_ERROR_MANAGEMENT
Packages
| tonto-chem-2.3.20091210svn-1.fc12.x86_64
[6.7 MiB] |
Changelog
by John (2009-12-10):
- SVN version 3397
- Lots of updates including
- SVN 3387
- fixed hirshfeld atom refinement with isotropic hydrogen adp's
- added diis optimisation from parameter vector only
- added hamilton/pulay factor on diagonal to prevent
ill-convergence of DII
- added facility for storing covariance matrix for
positions and ADP's
- added tensor-product transformations for basis
change ... for propagation of errors through covariance
- Major revision.3294
- Infrastructure for spherical harmonic basis functions
has been incorporated. It works for rhf, but must be
checked for other jobs.
- Normalisation of basis functions within a shell
component has been removed.
-There are still a few tests which fail:
-. g94_structure_factors requirea a modification of the
orbitals coefficients to remove within-shell
normalisation
- rhf_disk still fails
- energy_decomposition fails when opening a file
- HCl and Fermium reltivity jobs fails because of
missing bases
- There are small (3rd place) numerical errors
in degenrate eigenvalues for the Ar relativity
jobs but it is unsure whether these are due
to the use of optimisation.
|
| tonto-chem-2.3.20091210svn-1.fc12.i586
[6.4 MiB] |
Changelog
by John (2009-12-10):
- SVN version 3397
- Lots of updates including
- SVN 3387
- fixed hirshfeld atom refinement with isotropic hydrogen adp's
- added diis optimisation from parameter vector only
- added hamilton/pulay factor on diagonal to prevent
ill-convergence of DII
- added facility for storing covariance matrix for
positions and ADP's
- added tensor-product transformations for basis
change ... for propagation of errors through covariance
- Major revision.3294
- Infrastructure for spherical harmonic basis functions
has been incorporated. It works for rhf, but must be
checked for other jobs.
- Normalisation of basis functions within a shell
component has been removed.
-There are still a few tests which fail:
-. g94_structure_factors requirea a modification of the
orbitals coefficients to remove within-shell
normalisation
- rhf_disk still fails
- energy_decomposition fails when opening a file
- HCl and Fermium reltivity jobs fails because of
missing bases
- There are small (3rd place) numerical errors
in degenrate eigenvalues for the Ar relativity
jobs but it is unsure whether these are due
to the use of optimisation.
|