CR-EOMSSCD(T) exciattion energies are significantly higher than TDDFTB and TDDFT B3lyp ones of test exam06-protect

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CR-EOMSSCD(T) exciattion energies are significantly higher than TDDFTB and TDDFT B3lyp ones of test exam06-protect #58

Closed xiongyan21 closed 1 year ago

xiongyan21 commented 2 years ago

I have tried cr-eomccsd(t), TDDFT B3lyp, and TDDFTB (the change of runtyp into ernergy) of test exam06-protect, and found TDDFT B3lyp and TDDFTB(the same as that noted in the test) get excitation energies perhaps called agreeable, but those from cr-eomccsd(t) and eomccsd are much higher.

Very Best Regards!

saromleang commented 2 years ago

@xiongyan21 what basis set did you use for the CR-EOMSSCD(T) calculation?

xiongyan21 commented 2 years ago

For this test with TDDFT and cr-eomccsd(t), I use 6-31+G(d,p).

Very Best Regards!

saromleang commented 2 years ago

@xiongyan21 this question and your other questions in this public issue tracker is more appropriate for the GAMESS Google Group forum: http://groups.google.com/group/gamess (join and ask these types of questions there).

If you think you have come across a bug in GAMESS from the result of a calculation then please try and use a different computational chemistry software to perform the same calculation and see if the result/trend is different.

xiongyan21 commented 2 years ago

Thanks, anyway.