338 Database entries


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OS: Linux, ....

License: Freeware, Registration


SCF - closed-shell and restricted open-shell

MCSCF - general MCSCF with quadratic convergence including state-averaging

MR-CISD - direct CI for all single and double excitations from an arbitrary set of reference configurations

MR-ACPF and MR-AQCC - modified MRCISD methods that include iterative size-extensivity corrections

Analytic gradient for MCSCF, MR-CISD, MR-ACPF and MR-AQCC

Analytic MR-CISD nonadiabatic coupling vector

Automatic geometry optimization and saddle-point searches

Automatic searches for minima on the crossing seam (conical intersections)

Spin/orbit CI

A massively-parallel version of the MR-CISD, MR-AQCC and respective two-electron density program sections