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Code Commit Log


Commit Date  
[r400] by alvynliang

* fixed counter error in m_SpeciesSequence
* fixed irreversibleUnimolecularReaction sink term species profile with reservoir state in the isomer.

 2009-06-11 16:48:52 Tree
[r399] by alvynliang

* Fixed IrreversibleExchangeReaction

 2009-06-11 10:16:00 Tree
[r398] by struanr

More tidying up of manual.

 2009-06-09 18:11:27 Tree
[r397] by struanr

Addition of contracted basis set material and update of HSO2 test to use QM rotor.

 2009-06-07 18:09:33 Tree
[r396] by alvynliang
2009-06-02 11:32:39 Tree
[r395] by alvynliang

* Replaced isUnimolecular() and isIrreversible() check functions by getReactionType().

 2009-06-02 11:16:16 Tree
[r394] by alvynliang

* Enabled tunneling into unimolecular sink term.

 2009-06-02 09:27:26 Tree
[r393] by alvynliang

* Update manual
* Add hydrogen atoms in the atom arrays of pentyl system. This is for checking the number of vibrational frequencies.
In the meantime, if the user did not define the atomarray, this check is not performed.

 2009-06-01 11:41:42 Tree
[r392] by struanr

Corrected and extended non-linear top density of states section.

 2009-05-31 17:49:42 Tree
[r391] by struanr

Review of theory section.

 2009-05-30 20:57:17 Tree
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