March 22, 2012
Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria
González-García, Patton L. Fast, Jingzhi
Pu, Yao-Yuan Chuang, Benjamin A. Ellingson, and
Donald G. Truhlar
Department of Chemistry and
Supercomputing Institute,
multilevel
is a computer program written in FORTRAN 90 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 methods (Gx),
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 (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-v4.2
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-v4.2 program can also use the
optimizers in versions B03/B04/B05 and C01/C02 of the
gaussian03 program to perform geometry optimizations, but it cannot use the
optimizers in versions D01 and later of gaussian03
or gaussian09.
multilevel does have a built-in optimizer,
but it is not as robust as the gaussian
optimizer. Note that the use of multilevel
does not require the gaussian program,
though; it can be used with the output of any electronic structure package.
MULTILEVEL-version 4.2 manual
MULTILEVEL-version 4.2 references
MULTILEVEL Revision
History
The MULTILEVEL package, version 4.2,
is available for downloading (Web access only) through Donald G. Truhlar at the
MULTILEVEL 4.2 user or group license form
MULTILEVEL 4.2 site license form
Download MULTILEVEL-version 4.2
Don Truhlar's
Home Page
Computational Chemistry at the University of
Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of
Minnesota
This
document last modified
Thursday, 22-Mar-2012 14:10:22 CDTUpdated by: Software
Manager