Fe bare atom ANO-RCC CASPT2 energies

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi folks, : I have not been able to reproduce the CASPT2 energies for the bare Fe atom calculated with different contractions of the ANO-RCC basis set, following the basis_library/ANO-RCC file and the original paper by Roos et al. (JPCB, 2005, 109, 6575). : I am working in D2h symmetry with SUPSym activated to restrict rotations of occupied orbitals, so that different angular momenta do not mix. I also do a state average calculation for the first 2 roots in the Ag irrep, so that d0 and d2+ orbitals have the same shape. : Depending on the contraction used, my calculations are 3 to 150 mili-Hartree off from the given results, so I should be missing something. Any help is much appreciated. Follows the input options I am using for the minimum basis contraction [4s3p1d] as an example. For other contractions the SUPSym and CLEANup options change accordingly. : Thanks for the attention. Regards, : Guilherme : *-------------------------------------------------- : &SEWARD &END : Title : Fe : Symmetry : X Y Z : Basis set : Fe.ano-rcc...4s3p1d. : Fe 0.000000 0.000000 0.000000 : End of basis : DOUGlas-kroll : End of input : *------------------------------------------------------------------------------- : &SCF &END : OCCU : 6 2 2 1 2 1 1 0 : OCCN : 2.0 2.0 2.0 2.0 2.0 1.0 : 2.0 2.0 : 2.0 2.0 : 1.0 : 2.0 2.0 : 1.0 : 1.0 : End of input : &RASSCF &END : Title : Fe : Symmetry : 1 : Spin : 5 : CLEAnup : 2 : 4 1 2 3 6 : 2 5 6 : 4 1 2 3 4 : 1 4 : 1 6 : 1 5 : 0 : 0 : 0 : 0 : 0 : 0 : 0 : Supsym : 2 : 1 4 : 1 5 : 0 : 0 : 0 : 0 : 0 : 0 : 0 : nActEl : 8 0 0 : Inactive : 3 2 2 0 2 0 0 0 : Ras2 : 3 1 1 1 1 1 1 0 : Lumorb : CIROOT : 2 2 1 : End of input : *------------------------------------------------------------------------------- : &CASPT2 &END : Title : Fe : MULTI : 2 1 2 : Frozen : 3 1 1 0 1 0 0 0 : End of input