Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The Effective Fragment Molecular Orbital Method for Fragments Connected
  by Covalent Bonds   We extend the effective fragment molecular orbital method (EFMO) into
treating fragments connected by covalent bonds. The accuracy of EFMO is
compared to FMO and conventional ab initio electronic structure methods for
polypeptides including proteins. Errors in energy for RHF and MP2 are within 2
kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides
similar to FMO but obtained two to five times faster. For proteins, the errors
are also within a few kcal/mol of the FMO results. We developed both the RHF
and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures
had an RMSD of 0.40 and 0.44 {\AA} for RHF and MP2, respectively.

0
The categories of this paper are: hep-ph
29
The categories of this paper are: funct-an
2
The categories of this paper are: math
6
The categories of this paper are: astro-ph
16
The categories of this paper are: stat
37
The categories of this paper are: supr-con
18
The categories of this paper are: econ
1
The categories of this paper are: cs
7
The categories of this paper are: hep-th
9
The categories of this paper are: nlin
25
The categories of this paper are: patt-sol
31
The categories of this paper are: ao-sci
11
The categories of this paper are: hep-lat
8
The categories of this paper are: hep-ex
24
The categories of this paper are: dg-ga
26
The categories of this paper are: bayes-an