[{"data":1,"prerenderedAt":163},["ShallowReactive",2],{"page:\u002Farticles\u002Framan-from-gaussian":3},{"id":4,"title":5,"author":6,"body":10,"cover":150,"date":151,"description":152,"extension":153,"head":154,"layout":157,"meta":158,"navigation":55,"path":159,"seo":160,"stem":161,"__hash__":162},"pages\u002Farticles\u002F24.raman-from-gaussian.md","Plot Raman Spectra from Gaussian 16",{"name":7,"avatarUrl":8,"link":9},"Likun Cai","https:\u002F\u002Favatars.githubusercontent.com\u002Fu\u002F103620968?v=4","https:\u002F\u002Fgithub.com\u002FAlchemist-Aloha",{"type":11,"value":12,"toc":147},"minimark",[13,17,25,28,33,111,121,132,143],[14,15,5],"h1",{"id":16},"plot-raman-spectra-from-gaussian-16",[18,19,20,24],"p",{},[21,22,23],"code",{},"raman_from_gaussian"," is a Python toolkit for extracting and plotting Raman spectroscopy results from Gaussian 16 log files. It supports resonance Raman calculations and non-resonance calculations containing several incident-light frequencies.",[18,26,27],{},"The spectrum generator builds a frequency grid, extracts the calculated lines, and broadens them with Gaussian, Lorentzian, or mixed line shapes. It displays the result with Matplotlib and writes CSV files so the processed spectrum can be reused in another plotting or analysis workflow.",[29,30,32],"h2",{"id":31},"basic-use","Basic use",[34,35,40],"pre",{"className":36,"code":37,"language":38,"meta":39,"style":39},"language-python shiki shiki-themes github-light github-dark","from core import generate_rr_spectrum, generate_nrr_spectrum\n\ngenerate_rr_spectrum(\n    min=0,\n    max=4000,\n    nstep=8000,\n    input_filename=\"calculation.log\",\n    lorentzian_width=10,\n    gaussian_width=10,\n    lorentzian_percentage=1,\n)\n","python","",[21,41,42,50,57,63,69,75,81,87,93,99,105],{"__ignoreMap":39},[43,44,47],"span",{"class":45,"line":46},"line",1,[43,48,49],{},"from core import generate_rr_spectrum, generate_nrr_spectrum\n",[43,51,53],{"class":45,"line":52},2,[43,54,56],{"emptyLinePlaceholder":55},true,"\n",[43,58,60],{"class":45,"line":59},3,[43,61,62],{},"generate_rr_spectrum(\n",[43,64,66],{"class":45,"line":65},4,[43,67,68],{},"    min=0,\n",[43,70,72],{"class":45,"line":71},5,[43,73,74],{},"    max=4000,\n",[43,76,78],{"class":45,"line":77},6,[43,79,80],{},"    nstep=8000,\n",[43,82,84],{"class":45,"line":83},7,[43,85,86],{},"    input_filename=\"calculation.log\",\n",[43,88,90],{"class":45,"line":89},8,[43,91,92],{},"    lorentzian_width=10,\n",[43,94,96],{"class":45,"line":95},9,[43,97,98],{},"    gaussian_width=10,\n",[43,100,102],{"class":45,"line":101},10,[43,103,104],{},"    lorentzian_percentage=1,\n",[43,106,108],{"class":45,"line":107},11,[43,109,110],{},")\n",[18,112,113,116,117,120],{},[21,114,115],{},"lorentzian_percentage=1"," selects a pure Lorentzian profile; ",[21,118,119],{},"0"," selects a pure Gaussian. The widths are full widths at half maximum in cm⁻¹. The companion notebook demonstrates both calculation types.",[18,122,123,124,127,128,131],{},"The parser expects the relevant Gaussian sections to exist. Resonance work depends on the appropriate ",[21,125,126],{},"Freq=ReadFCHT"," workflow, while multi-frequency non-resonance output uses ",[21,129,130],{},"freq=raman cphf=rdfreq"," and incident wavelengths supplied in the input. Confirm the Gaussian job before treating a missing spectrum as a plotting problem.",[18,133,134,135,142],{},"Visit the ",[136,137,141],"a",{"href":138,"rel":139},"https:\u002F\u002Fgithub.com\u002FAlchemist-Aloha\u002Framan_from_gaussian",[140],"nofollow","raman_from_gaussian repository"," for the notebook and current extraction code.",[144,145,146],"style",{},"html .default .shiki span {color: var(--shiki-default);background: var(--shiki-default-bg);font-style: var(--shiki-default-font-style);font-weight: var(--shiki-default-font-weight);text-decoration: var(--shiki-default-text-decoration);}html .shiki span {color: var(--shiki-default);background: var(--shiki-default-bg);font-style: var(--shiki-default-font-style);font-weight: var(--shiki-default-font-weight);text-decoration: var(--shiki-default-text-decoration);}html .dark .shiki span {color: var(--shiki-dark);background: var(--shiki-dark-bg);font-style: var(--shiki-dark-font-style);font-weight: var(--shiki-dark-font-weight);text-decoration: var(--shiki-dark-text-decoration);}html.dark .shiki span {color: var(--shiki-dark);background: var(--shiki-dark-bg);font-style: var(--shiki-dark-font-style);font-weight: var(--shiki-dark-font-weight);text-decoration: var(--shiki-dark-text-decoration);}",{"title":39,"searchDepth":52,"depth":52,"links":148},[149],{"id":31,"depth":52,"text":32},"\u002Farticles\u002Fspectroscopy-toolkit-cover.webp","2026-08-12T00:24:00.000Z","Extract resonance and non-resonance Raman data from Gaussian output, broaden the lines, compare spectra, and export CSV files.","md",{"title":155},{"raman_from_gaussian":156},"From Gaussian Logs to Raman Spectra","page",{},"\u002Farticles\u002Framan-from-gaussian",{"title":5,"description":152},"articles\u002F24.raman-from-gaussian","d-ePGwdanfkhWU6JmpnqtIz7i-KWFmQLb4NOEuIEsgY",1786980373681]