Editing ORCA (section)

== Useful things ==

RIJCOSX with B3LYP:

! B3LYP RIJCOSX TZVP TZV/J Grid4 GridX4 NoFinalGrid TightSCF Opt

.....................................


RI-DFT with B3LYP & VDW corrections:

! B3LYP VDW RIJCOSX TZVP TZV/J Grid4 GridX4 NoFinalGrid TightSCF Opt


Note: You can choose which version of VDW corrections you need,

VDW06 (i.e. Grimme's paper from 2006)

VDW10 (the latest version that is implemented in ORCA). 

If you just specify VDW, then the program will use the latest available version by default.


Note: B2PLYP-D means "B2PLYP VDW"

Eg:

! RI-B2PLYP VDW def2-TZVPP def2-TZVPP/C Grid4 NoFinalGrid VeryTightSCF

! RI-mPW2PLYP VDW def2-TZVPP def2-TZVPP/C Grid4 NoFinalGrid VeryTightSCF

.....................................


SCS-MP2:

! RI-SCS-MP2 def2-TZVPP def2-TZVPP/C VeryTightSCF Opt


Note: You could use it with RI because this is much faster



.....................................

CCSD(T):

! CCSD(T) cc-pVTZ VeryTightSCF
and you can add more memory if needed only with
%maxcore 2000



Note: CCSD(T) optimizations are not possible, but only single point energy calculations.