Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Resonating valence bond wave function with molecular orbitals:
  Application to first-row molecules   We introduce a method for accurate quantum chemical calculations based on a
simple variational wave function, defined by a single geminal that couples all
the electrons into singlet pairs, combined with a real space correlation
factor. The method uses a constrained variational optimization, based on an
expansion of the geminal in terms of molecular orbitals. It is shown that the
most relevant non-dynamical correlations are correctly reproduced once an
appropriate number $n$ of molecular orbitals is considered. The value of $n$ is
determined by requiring that, in the atomization limit, the atoms are described
by Hartree-Fock Slater determinants with Jastrow correlations. The energetics,
as well as other physical and chemical properties, are then given by an
efficient variational approach based on standard quantum Monte Carlo
techniques. We test this method on a set of homonuclear (Be2, B2, C2, N2, O2,
and F2) and heteronuclear (LiF, and CN) dimers for which strong non-dynamical
correlations and/or weak van der Waals interactions are present.

30
The categories of this paper are: q-alg
21
The categories of this paper are: adap-org
16
The categories of this paper are: stat
7
The categories of this paper are: hep-th
25
The categories of this paper are: patt-sol
9
The categories of this paper are: nlin
2
The categories of this paper are: math
12
The categories of this paper are: nucl-th
33
The categories of this paper are: plasm-ph
23
The categories of this paper are: solv-int
1
The categories of this paper are: cs
5
The categories of this paper are: gr-qc
36
The categories of this paper are: cmp-lg
10
The categories of this paper are: q-bio
13
The categories of this paper are: quant-ph
19
The categories of this paper are: eess