Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: $\mathbb{i}$CAS: Imposed Automatic Selection and Localization of
  Complete Active Spaces   It is shown that a prechosen set of occupied/virtual valence/core
atomic/fragmental orbitals can be transformed to an equivalent set of localized
occupied/virtual pre-molecular orbitals (pre-LMO), which can then be taken as
probes to select the same number of maximally matching localized
occupied/virtual Hartree-Fock (HF) or restricted open-shell Hartree-Fock (ROHF)
molecular orbitals as the initial local orbitals spanning the desired complete
active space (CAS). In each cycle of the self-consistent field (SCF)
calculation, the CASSCF orbitals can be localized by means of the noniterative
``top-down least-change'' algorithm for localizing ROHF orbitals, such that the
maximum matching between the orbitals of two adjacent iterations can readily be
monitored, leading finally to converged localized CASSCF orbitals that overlap
most the guess orbitals. Such an approach is to be dubbed as ``imposed CASSCF''
($\mathbb{i}$CASSCF or simply $\mathbb{i}$CAS in short) for good reasons: (1)
it has been assumed that only those electronic states that have largest
projections onto the active space defined by the prechosen atomic/fragmental
orbitals are to be targeted. This is certainly an imposed constraint but has
wide applications in organic and transition metal chemistry where valence (or
core) atomic/fragmental orbitals can readily be identified. (2) The selection
of both initial and optimized local active orbitals is imposed from the very
beginning by the pre-LMOs (which span the same space as the prechosen
atomic/fragmental orbitals). Apart from the (imposed) automation and
localization, $\mathbb{i}$CAS has an additional merit: the CAS is guaranteed to
be the same for all geometries for the pre-LMOs do not change in character with
geometry. Both organic molecules and transition metal complexes are taken as
showcases to reveal the efficacy of $\mathbb{i}$CAS.

33
The categories of this paper are: plasm-ph
12
The categories of this paper are: nucl-th
8
The categories of this paper are: hep-ex
18
The categories of this paper are: econ
32
The categories of this paper are: atom-ph
26
The categories of this paper are: bayes-an
13
The categories of this paper are: quant-ph
36
The categories of this paper are: cmp-lg
25
The categories of this paper are: patt-sol
17
The categories of this paper are: q-fin
15
The categories of this paper are: nucl-ex
19
The categories of this paper are: eess
7
The categories of this paper are: hep-th
2
The categories of this paper are: math
37
The categories of this paper are: supr-con
1
The categories of this paper are: cs