Spartan 14 1.1.4 / x86/x64

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Spartan 14 1.1.4 (x86/x64)

Spartan 14 1.1.4  /  x86/x64

Spartan 14 1.1.4 (x86/x64) | 653MB


Spartan'14 is the latest release of Wavefunction's flagship Spartan line. In addition to the performance, stability, and functionality provided by more than 20 years of professional software development, the following New Features have been added.


New Graphical User Interface Features:
Completely reimagined icons and toolbar display. Fully supports touch devices.
Tab-based visualization option for multiple open documents
Orbital Energy Diagram provides display of occupied and unoccupied molecular orbitals, accessible from a single and convenient energy diagram table
Refined Surfaces Dialogue, with a new menu for most commonly used graphical models
Surface Clipping feature accessed via Surface Properties Dialogue allows for visualization inside calculated graphical models
Calculation of Selected Area feature for composite maps accessed via the Surface Propertied Dialogue
QSAR and Thermodynamic properties available in the Molecule Properties Dialogue
spacer Access to the Spartan Spectra and Propertied Database (SSPD) including IR and NMR spectra, molecular and atomic properties, and QSAR descriptors
NMR Spectra Display now includes COSY, HSQC, and HMBC
Datamining, Statistical Analysis, and Plotting features available for the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
Formula Editor Dialogue allows user to easily specify custom queries of the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
Automatic Name Search of Wikipedia available from the Database Preview Dialogue
New Computational Enhancements:
Calculation of Raman frequencies and intensities, Display of Raman Spectra for Hartree-Fock and DFT models
Correction scheme for calculated NMR chemical shifts (EDF2 model) provides accuracy to ~ 1.4-1.6 ppm. For 13C, .1 to .15 ppm for 1H, and 3.4 for 19F.
The T1 thermochemical recipe has been extended to incorporate molecules containing silicon and phosphorous
Gradients have been implemented for RI-CIS(D) allowing for equilibrium geometries of excited states
Vibrational frequencies have been parallelized for Hartree-Fock and DFT (parallel suite only)
Raman spectra can be calculated for Hartree-Fock and DFT
Full 64-bit implementation has been completed and is available for Wind0ws and Linux
Date: 2014
Version: 1.1.4 14
Developer website: http://www.wavefun.com/
Bit depth: 32bit, 64bit
Language: English
Medicine: Present
Information:
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