At present the RASCI1 and RASCI2 implementations employ different keywords (which will be reconciled in a future version). This subsection applies to RASCI2 (even and odd electron systems, determinant-driven algorithm using the resolution of the identity approximation).
The use of the RAS-CI2 methodology is controlled by setting the CORRELATION = RASCI2 and EXCHANGE = HF. The minimum input also requires specifying the desired (non-zero) value for RAS_N_ROOTS, and the number of active occupied and virtual orbital comprising the “active” RAS2 space. RASCI2 calculations also require specification of an auxiliary basis via AUX_BASIS.
Note that other $rem variables that can be used to control the evaluation of RASCI2 calculations are SET_ITER for the maximum number of Davidson iterations, and N_FROZEN_CORE and N_FROZEN_VIRTUAL to exclude core and/or virtual orbitals from the RASCI2 calculation. Please see the sample inputs below for more details.
Note: For SOC calculations, RASCI2 method by default computes both the one-electron and two-electron mean-field contributions. SOC-NTO analyses can be triggered after the SOC analysis. Two additional parameters, MOLDEN_FORMAT and NTO_PAIRS, are needed for the NTO analysis. Details of the two variables are provided in the following $rem sections: