Atomic mean-field integral, AMFI

Schimmelpfennig B (1996) AMFI - an atomic mean field integral program. University of Stockholm, Stockholm, Sweden... 

B. Schimmelpfeimig, AMFI, an Atomic Mean-Field Integral program (1996). 

State interaction, RASSI [36], method combined with the atomic mean field integrals method, AMFI [37], has been used to take spin-orbit (SO) effects into account. One electron part of AMFI code has been used only. It gives approximate spin-dependent... 

Results obtained with the Dirac program, taken from Saue [56]. Uncontracted 24s19p12d9f large-component Caussian-type basis. DC = Dirac-Coulomb. AMFI = two-electron SO atomic mean-field integrals. NWChem and Dirac results with the same basis set as used to generate the data of Saue [56]. Vmp = model potential (see text). /ext = external electron-nucleus potential only. 

B. Schimmelpfennig, Atomic Spin-Orbit Mean-Field Integral Program AMFI, developed at... 

Schimmelpfennig, B. (1996) Atomic spin-orbit Mean-Field Integral program AMFI. Stock-holms Universitet. 

In the previous section we discussed how to calculate the spin-orbit splittings of atomic and molecular states. The effect of spin-orbit coupling was introduced via the restricted active space interaction (RASSI) method with the use of the atomic mean-field AMFI integrals. It appears however, that the discrepancies between the experimental and calculated values of energies can be still quite big. 

---