Spartan 14 1.1.4 | 653MB
Spartan'14 is the latest relse of Wavefunction's flagship Spartan line. In addition to the performance, stability, and functionality provided by more than 20 yrs of professional software development, the following New Ftures have been added.
Ftures:New Graphical User InterfaceCompletely reimagined icons and toolbar display. Fully supports touch devices.Tab-based visualization option for multiple open documentsOrbital Energy Diagram provides display of occupied and unoccupied molecular orbitals, accessible from a single and convenient energy diagram tableSurface Clipping fture accessed via Surface Properties Dialogue allows for visualization inside calculated graphical modelsCalculation of Selected Ar fture for composite maps accessed via the Surface Propertied DialogueQSAR and Thermodynamic properties available in the Molecule Properties Dialoguesp Access to the Spartan Spectra and Propertied Database (SSPD) including IR and NMR spectra, molecular and atomic properties, and QSAR descriptorsNMR Spectra Display now includes COSY, HSQC, and HMBatamining, Statistical Analysis, and Plotting ftures available for the
New Computational Enhancements:Calculation of Raman frequencies and intensities, Display of Raman Spectra for Hartree-Fock and DFT modelsCorrection 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 phosphorousGradients have been implemented for RI-CIS(D) allowing for equilibrium geometries of excited statesVibrational frequencies have been parallelized for Hartree-Fock and DFT (parallel suite only)Raman spectra can be calculated for Hartree-Fock and DFTFull 64-bit implementation has been completed and is available for Wind0ws and Linux
Date: 2014Version: 1.1.4 14Developer website: http://www.wavefun.com/
Bit depth: 32bit, 64bitLanguage: EnglishMedicine: Present
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