Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: On-the-fly CASPT2 surface hopping dynamics   We report the development of programs for on-the-fly surface hopping dynamics
simulations in the gas and condensed phases on the potential energy surfaces
computed by multistate multireference perturbation theory (XMS-CASPT2) with
full internal contraction. On-the-fly nonadiabatic dynamics simulations are
made possible by improving the algorithm for XMS-CASPT2 nuclear energy gradient
and derivative coupling evaluation. The program is interfaced to a surface
hopping dynamics program, Newton-X, and a classical molecular dynamics package,
tinker, to realize such simulations. On-the-fly XMS-CASPT2 surface-hopping
dynamics simulations of 9H-adenine and an anionic GFP model chromophore
(para-hydroxybenzilideneimidazolin-5-one) in water are presented to demonstrate
the applicability of our program to sizable systems. Our program is implemented
in the bagel package, which is publicly available under the GNU General Public
License.

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The categories of this paper are: bayes-an
19
The categories of this paper are: eess
12
The categories of this paper are: nucl-th
33
The categories of this paper are: plasm-ph
32
The categories of this paper are: atom-ph
17
The categories of this paper are: q-fin
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The categories of this paper are: q-alg
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The categories of this paper are: alg-geom
22
The categories of this paper are: chao-dyn
23
The categories of this paper are: solv-int
35
The categories of this paper are: mtrl-th
13
The categories of this paper are: quant-ph
37
The categories of this paper are: supr-con
4
The categories of this paper are: cond-mat
1
The categories of this paper are: cs
11
The categories of this paper are: hep-lat