Alex Granovsky
gran@classic.chem.msu.su
The default for XMCQDPT2/XMCQDPT2 is to pick up the totally
symmetric irrep. You can change this using istsym keyword.
The mapping table is as follows:
istsym group 1 2 3 4 5 6 7 8 C1 A Ci Ag Au Cs A' A'' C2 A B C2v A1 A2 B1 B2 C2h Ag Bg Au Bu D2 A B1 B2 B3 D2h Ag B1g B2g B3g Au B1u B2u B3u
Hope this helps.
All the best,
Alex
On Thu Oct 3 '13 7:33pm, lello wrote
------------------------------------
>Dear Alex,
>I am a bit confused. What happens if I use ISTSYM=2
>in an MCSCF calculation and, in the same run I
>do an MCQDPT2? Which states are selcted for MP2?
>Lello
>On Thu Oct 3 '13 3:14pm, Alex Granovsky wrote
>---------------------------------------------
>>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