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【求助】 swizard问题
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用swizard处理数据后生成的swizard.dat和swizard2.dat swizard2.dat是什么数据？有什么用？ 谢谢！ [ Last edited by tiancj on 2008-12-11 at 13:23 ] |
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SWizard is a user-friendly program (supported OS: MS Windows 2000, Windows XP) for postprocessing of spectral data. A spectrum is convoluted as a sum of Gaussian, Lorentzian, or pseudo-Voigt functions. For UV-Vis spectra, the program reads excitation energies and oscillator strengths directly from output files and produces electronic spectra of molecules in the ASCII data format. For IR/Raman spectra, the program reads the vibrational frequencies and intensities directly from Gaussian 98/03 or "free-format" files and produces vibrational spectra of molecules in the ASCII data format. SWizard can read output files from the following QC programs: ADF 2000, ADF 2002, ADF 2003, ADF2004 (Scientific Computing Modelling NV) UV-Vis spectra CNDO/INDO (by J.R. Reimers, U. of Sydney, Australia) UV-Vis spectra Gaussian 98, Gaussian 03 (Gaussian, Inc.) UV-Vis, IR/Raman spectra HyperChem 4.x-7.x (HyperCube, Inc.) UV-Vis spectra ZINDO (by M.C. Zerner, Quantum Theory Project, U. of Florida, USA; ZINDO is also available in Cerius2 (Accelrys Inc.) and CAChe (CAChe Group, Fujitsu)) UV-Vis spectra "free format" data from an ASCII file (see the manual for details) UV-Vis, IR/Raman spectra it can be downloaded from: http://www.sg-chem.net/swizard/ |
3楼2008-12-25 20:55:55
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2楼2008-12-11 10:00:58