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. 2023 May 22;19(20):6933–6991. doi: 10.1021/acs.jctc.3c00182

Figure 4.

Figure 4

Schematic representation of an HCI-SCF calculation performed by the OpenMolcas–Dice interface. In each iteration, the RASSCF module produces an FCIDUMP file, required by Dice. The two-particle RDM calculated by Dice is then supplied to RASSCF, and the orbitals are optimized with the super-CI method. Besides standard keywords required by RASSCF, only one extra parameter is required, i.e., at least one starting (or reference) determinant. Two thresholds, εvar. and εper, can be optionally specified. The default values of εvar. and εper are 10–4 Eh and 10–5 Eh, respectively. For larger active spaces, one might aim for tighter thresholds.