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Re^3: Firefly documentation updated

Alex Granovsky
gran@classic.chem.msu.su


Dear Lello,
Dear Thom,

Thom is right that the described convention is used by all CI codes
which work in AO basis. At present, this are exactly CIS/TDHF/TDDFT.

The convention for GUGA/ALDET CI is different. In addition,
XMCQDPT/MCQDPT code applies yet another convention.

Kind regards,
Alex Granovsky



On Thu Oct 3 '13 12:25pm, Thomas Pijper wrote
---------------------------------------------
>Dear Lello,

>AFAIK, the information in the manual is correct. My guess is that different parts of the Firefly code number the irreps differently. The numbering on page 121 pertains to the TDHF/TDDFT/CIS code, while the second numbering you refer to (ISTSYM=4 for Bu in C2h) pertains to the (X)MCQDPT2 code. Perhaps Alex can provide more information (or correct me if I'm wrong).

>Page numbers will be added in the next update.
>
>
>Kind regards,
>Thom
>
>
>
>
>On Thu Oct 3 '13 11:07am, lello wrote
>-------------------------------------
>>Dear All,

>>concerning the manual I have found some contradictory information
>>about the use of symmetry with ISTSYM.

>>The manual (on page 121) states that the number ISTSYM associated with the symmetry label can be found looking at the string
>>"DIMENSIONS OF THE SYMMETRY SUBSPACES"

>>The example gives ISTSYM=3 for the Bu label in C2h group.
>>Later in the manual one finds that ISTSYM=4 for Bu in C2h.
>>The main problem is that I am performing a CASSCF in C2h symmetry
>>and I must use ISTSYM=2 to get Bu states.

>>Am I doing something wrong or is there some error in the manual?

>>Also, is it possible to add page number to the manual?

>>Thanks,
>>Lello

>>On Wed Oct 2 '13 3:46pm, Thomas Pijper wrote
>>--------------------------------------------
>>>Dear all,

>>>The Firefly manual has been updated today. The new files can be found in the "Manuals" section.
>>>
>>>
>>>Kind regards,
>>>Thom


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