ORCA: BASIS SET ERRORS

PART 1: BSSE = Basis set superposition error
Check out 8.1.6 Counterpoise Correction in ORCA manual and
simplecompchem....
qcl.theochem.tu...
PART 2: ENERGY CORRECTION with DIFFERENT BASIS SETS
1) OPT & FQ with def2-SVP
2) SP with def2-TZVP
3) CORRECT ENERGY FROM TZVP with THERMO VALUES FROM SVP

[@DevanshPandey-kl6mr]

Nice description for bsse correction. Can you please explain this for larger systems, say for 3 Water molecules or larger?

[@ThanosPapas]

Very good job! Thank you very much! I recently started watching your videos and they seem so helpful, keep them up.

[@BenjaminOTayo]

Well presented tutorials. Thanks

[@mayakhatun4400]

Thank you ma'am ! I am requesting you to make tutorial on CASSCF and MRCI calculation using ORCA.

[@dudumaurina2]

Thanks again! These tutorials are amazing :)

[@hamzaallal1867]

thank you for your effort. I wanted to know how you calculated, D13 and D12 in the exel, which corresponds respectively to 0,02228755 and -1,67649802. Thank you. Hamza ALLAL

[@ИванМ-я4н]

D12=(E12-E10)*E1; D13=(E13-E10)*E1 See Orca Manual

[@hamzaallal1867]

Thank you

[@cccccuy]

Interesting to observe how her voice changed over the years.

[@baretto83]

exist a mode for implement a point group?

[@IaNiusha]

From ORCA manual: ORCA makes limited use of molecular symmetry and is mainly useful for orbital and state analysis in SCF/CASSCF as well as computational advantages in the MRCI code. Using the UseSym keyword it is possible to have ORCA detect the point group, symmetrize the coordinates and change the origin and produce symmetry-adapted orbitals for SCF/CASSCF calculations. Currently, only D2h and lower point groups are supported. - In order for the automatic point group detection to work, the molecule needs to have been symmetrized properly before (for example in Chemcraft or Symmetrizer ). It is also possible to change the treshold for pointgroup detection

[@baretto83]

ty for answer. another question pls: how i can use z-matrix on orca? Need also coordinate cartesian for generate input file?

[@rdsureshklm]

How to draw Nitrogen radical in gaussian?

[@ClickChemist]

Draw your molecule and set the charge and multiplicity (for mono radical most likely duplett) accordingly. For example: # hf/3-21g Title Card Required 0 2 N 0.21316222 -0.77941175 0.00558185

[@nutt.rangsiman]

Thx a bunch.

[@nosferato445]

thank you!