July 30, 2014
Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria
González-García, Patton L. Fast, Jingzhi
Pu, Yao-Yuan Chuang, Benjamin A. Ellingson,
Rubén Meana-Pañeda, and Donald G. Truhlar
Department of Chemistry and
Supercomputing Institute,
multilevel
is a computer program written in FORTRAN90 for performing geometry optimizations and
calculating single-point energies, gradients, and/or Hessians using two types of dual-level
and multi-level methods: integrated molecular orbital (IMO) methods and linear combination
(LC) methods. The IMO option is implemented using the integrated molecular orbital method
with harmonic cap (IMOHC), and the LC methods include the linear mixing of Hartree-Fock and
molecular orbital (HF||MO) method, the scaling all correlation (SAC) method, the
Gaussian-x (Gx) methods, the infinite basis (IB) method, and the
multi-coefficient (MC) methods, where the MC methods include the multi-coefficient
correlation method (MCCM), the multi-coefficient scaling all correlation (MCSAC) methods,
the multi-coefficient Gaussian-x (MCGx) methods, the multi-coefficient quadratic
configuration interaction with single and double excitations (MC-QCISD) method, and doubly
hybrid density functional theory (DHDFT) methods. In the case of DHDFT, the
multilevel-v4.4 program can perform
calculations by the MC3BB and MC3MPW methods. The program contains several options for
optimizing stationary points (minima and saddle points), and it also contains the Nudged
Elastic Band (NEB) method, which can be used both to optimize saddle points and to
calculate reaction paths. The multilevel-v4.4
program can also use the optimizers in the gaussian
program to perform geometry optimization. Note that the use of
multileveldoes not require the
gaussian program, though; it can be used with
the output of any electronic structure package. The code contains 29 test runs.
MULTILEVEL-version 4.4 manual
MULTILEVEL Revision
History
The MULTILEVEL package, version 4.4,
is available for downloading (Web access only) through Donald G. Truhlar at the
MULTILEVEL 4.4 user or group license form
MULTILEVEL 4.4 site license form
Download MULTILEVEL-version 4.4
Don Truhlar's
Home Page
Computational Chemistry at the University of
Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of
Minnesota
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