Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Uquantchem: A versatile and easy to use Quantum Chemistry Computational
  Software   In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM),
a new and versatile computational platform with capabilities ranging from
simple Hartree-Fock calculations to state of the art First principles Extended
Lagrangian Born Oppenheimer Molecular Dynamics (XL- BOMD) and diffusion quantum
Monte Carlo (DMC). The UQUANTCHEM package is distributed under the general
public license and can be directly downloaded from the code web-site. Together
with a presentation of the different capabilities of the uquantchem code and a
more technical discus- sion on how these capabilities have been implemented, a
presentation of the user-friendly aspect of the package on the basis of the
large number of default settings will also be presented. Furthermore, since the
code has been parallelized within the framework of the message passing
interface (MPI), the timing of some benchmark calculations are reported to
illustrate how the code scales with the number of computational nodes for
different levels of chemical theory.

23
The categories of this paper are: solv-int
15
The categories of this paper are: nucl-ex
28
The categories of this paper are: alg-geom
32
The categories of this paper are: atom-ph
10
The categories of this paper are: q-bio
29
The categories of this paper are: funct-an
26
The categories of this paper are: bayes-an
37
The categories of this paper are: supr-con
14
The categories of this paper are: math-ph
13
The categories of this paper are: quant-ph
0
The categories of this paper are: hep-ph
19
The categories of this paper are: eess
21
The categories of this paper are: adap-org
31
The categories of this paper are: ao-sci
22
The categories of this paper are: chao-dyn
30
The categories of this paper are: q-alg