NBOView 1.0
NBO Orbital Graphics Plotter


Le funzioni di NBOView

The NBOView program creates graphical 1D/2D/3D images of electronic orbitals produced by the NBO (Natural Bond Orbital) program.
You first include the PLOT keyword as an option in the input $NBO keylist of your NBO job.

The NBO program produces a series of "plot files" (say, ETHANE.31, ETHANE.32, ..., ETHANE.46) that can be read by NBOView to produce graphical localized and delocalized orbital images for the chosen molecule.
Sommario
Le funzioni di NBOView
Altre Informazioni
Requisiti di Sistema
Versioni disponibili
Prodotti Correlati
Altri programmi di Chimica
Guida all'acquisto

NBOView can provide a variety of 1-, 2-, and 3-dimensional graphical images of electronic orbitals (or total electron density) in individual or composite forms, using a variety of file formats suitable for viewing or printing:

• 1-D Profile Images, displaying a profile of the orbital amplitude (or electron density) along a chosen axis through the molecule



• 2-D Contour Images, displaying contours of the orbital amplitude (or electron density) in a chosen plane within the molecule, analogous to a topographical map of the "elevations" (positive phase) and "depressions" (negative phase) of the undulating orbital waveform



• 3-D Rendered Images, displaying photograph-like images of the translucent orbital lobes (blue for positive phase, yellow for negative phase) and the underlying ball-and-stick framework of the molecular skeleton, in a chosen camera and lighting model



• Composite Images, displaying overlays of two or more individual orbital images, effective in depicting the bonding or antibonding overlap of the orbitals and hence the strength of their mutual interactions


• Viewing, Printing, and File Storage Options, allowing images to be stored in bitmap (.bmp) form for convenient display or file conversion by general graphical utilities (Paint, Adobe Photoshop, etc.), as well as in scalable PostScript, native HP LaserJet bitmap, or TechSet bitmap formats for high-resolution printer output.


NBOView performs all functions of the earlier ORBPLOT program, with numerous extensions and improvements. NBOView can accept input plot files from a variety of installed NBO configurations, including those embedded in host electronic structure system (ESS) packages or GENNBO 5.0W or other stand-alone versions. NBOView versions are available for a variety of environments from the technical workstation or mainframe to the PC desktop, and can accept input plot files from either current NBO 5.0 or earlier versions.

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Orbitale
Orbitale molecolare
Software chimica
Programma chimica
Requisiti di Sistema
PC-Linux

Intel/AMD-compatible computer with Red Hat Linux operating system and X-Windows graphics terminal; only an executable (.exe) version of NBOView is required.
PC-Windows

Intel/AMD-compatible computer with Windows 95/98/Me/NT/2K/XP operating system and standard PC-graphics terminal; only an executable (.exe) version of NBOView is required.
Unix

Mainframe or workstation platform with Unix-type operating system (viz., DEC Ultrix, IBM AIX, SGI Unix, etc.), Fortran 77 and C compilers and compatible linker, and X-Windows graphics terminal; NBOView source code must be compiled and linked to build the executable (.exe) code for the specific platform.
VMS

DEC-compatible mainframe or workstation platform with VMS or open-VMS-type operating system, Fortran 77 and C compilers and compatible linker, and X-Windows graphics terminal; NBOView source code must be compiled and linked to build executable (.exe) code.
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Versioni disponibili

Per sistemi Unix, Linux, VMS o UniCos
• NBOView 1.0 Licenza Singola (Single group o individual license)
• NBOView 1.0 Licenza Site (multi-group computer center o departmental/campus
site license)

Per i sistemi MS Windows
• NBOView 1.0 W versione stand-alone (solo .EXE).




Consulta i prodotti che possono aiutarti ad utilizzare al meglio NBOView 1.0.
Prodotti Correlati

NBO 5.0