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Re^2: Firefly documentation updated

Thomas Pijper
thomaspijper@hotmail.com


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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