How can i adjust the value of long range parameter µ for long range calculations like WB97XD in Gaussian09 A02????
I try to use IOP (3/107) and IOP (3/108) but I get an error using IOP(3/107=0180000000, 3/108=0180000000) with wb97xd?
.......
Integral accuracy reduced to 1.0D-05 until final iterations.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
nThT2=3 NYI in PrismS.
Error termination
Thank you for answering me :)
but it is the same error ( i tried by adding noraff).
Mr. Taouali,
Adding 'nonraff', you, in fact, change the Raffenetti's 2e integral format with a regular one. And you have received same accuracy?!?
Because of the difference of the energy by both methods is -0.000002 a.u. computing H2O, for example.
The evaluation of the integrals can be done by a variation of the approximations and the symmetry.
So, try with: noraff nosymm.
Good morning:
I solved the problem (it is related to the version of Gaussian).
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