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Re^3: Firefly documentation updated

Alex Granovsky

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,
>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

>>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?


>>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,

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