Chemissian v4.23

Chemissian v4.23

  • نسخه :Version 4.23
  • نوع فایل : نرم افزار
  • زبان : انگلیسی
  • سیستم عامل : Windows 32Bit & 64Bit
  • تولید کننده : Skripnikov Leonid
  • سال تولید : 2014

Description

Chemissian is an analyzing tool of molecules
electronic structure and spectra. It can manipulate
molecular orbital energy-level diagrams
(Hartree-Fock and Kohn-Sham orbitals), calculated
and experimental UV-VIS electronic spectra,
electronic/spin density maps and prepare them for
publication. Chemissian has a user-friendly
graphical interface and lets you examine and
visualize data from the output of Gaussian,
US-Gamess, Firefly/PC-Gamess quantum chemical
program packages. Chemissian tools helps you to
investigate nature of transitions in UV-vis spectra,
bonding nature, etc.

Chemissian Features:

* Build Molecular Orbitals energy level diagrams
Due to the integrated graphical editor it is easy to
add text labels to the diagrams, make connector
lines between MO energy levels, text labels, occupy
the energy levels with the electrons.
You can analyze the electronic structure of
molecules: you can move between energy levels simply
using the keyboard cursor buttons and in a useful
way obtain information about contributions to the
current molecular orbital from atoms or molecular
fragments and present the data in the most useful
and demonstrative way: on the contribution diagram
or directly on the MOs themselves.

* Build, visualize and interpret UV-Visible Spectra
from Gamess, Firefly and Gaussian outputs
Chemissian with its exciting and unsurpassed
graphical analyzer of properties and composition of
MOs, has the wide range of capabilities for analysis
of electronic spectra of molecules. Chemissian offer
tools for building electronic UV/VIS spectra
directly from quantum-chemical data from GAMESS,
Firefly(PC-GAMESS) or GAUSSIAN output files.

* Analyze electronic density distribution
Using Chemissian you can analyze electronic and spin
density distribution, difference (also called
"defomation") density, individual molecular orbital,
and arbitrary linear combination of them (e.g. for
plotting Fukui functions).
Chemissian can build the distributions as
two-dimensional contour maps or build distribution
along the given line (one-dimensional). To build
densities only standart gamess/Firefly/gaussian
output file is used, e.g. no cube-files are needed.

* Calculate populations and valences
Chemissian can calculate Mulliken and Simple
populations of AOs, Shells, "Spherical Harmonics",
Atoms or molecular fragments (any group of atoms).
Also you can choose to calculate valences of AOs,
Shells,"Spherical Harmonics", Atoms and fragments.
Analyze molecular orbital composition - calculate
contributions from atomic orbitals, atoms, molecular
fragments, shells, etc. to the MOs.

* Calculate quantum-chemical bond order indexes and
overlap populations
Use Chemissian to investigate bonding nature in the
molecules - calculate quantum-chemical bond order
indexes and overlap populations for every bond in
molecule. You can also analyze "generalized bond,
e.g. "bond" between molecular fragments.

* Work with several calculations at the same time
In a single document accumulate and analyze results
of several calculations, e.g. load several
GAMESS/Firefly/Gaussian ouput files. Simple example:
having you the source reagents and the final
reaction product you want to understand the changes
that have occurred on the electronic structure level
- you may add several calculations (reagent and
product) at the same diagram, and they will be
presented in the common energy scale, you can switch
between different calculations, compare and analyze
electronic structures all the participants at the
same time.

* Save the results in a single file
Save the obtained document in a special file format,
which allows to keep all data in a single compressed
file (uncompressed wave function takes up a lot of
disk space!); at any time you will be able to open
and continue working with the saved document,
analyze, edit the data, send it to your colleagues.
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