Multi-configurational self-consistent field
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The fact that a new text book introducing the essentials of computational chemistry contains more than 500 pages shows… Expand We describe the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method for a system of interacting… Expand The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference… Expand We study the ligand-field splittings and magnetic properties of three ErIII single-ion magnets which differ in the peripheral… Expand Publisher Summary This chapter focuses on the new developments in electronic structure theory during the past decade. These… Expand In this article, we propose an efficient technique for classifying amino acid sequences into different superfamilies. The… Expand Nanometre scale magnetic particles (`nanoelements' or `nanomagnets') form a rich and rapidly growing new area in condensed matter… Expand A quasidegenerate perturbation theory based on multiconfigurational self‐consistent‐field (MCSCF) reference functions is derived… Expand A newly proposed quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to… Expand We have examined the response of an exact and an MCSCF reference state to a general time‐dependent field. The time development of… Expand