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FACCTsCheck out the recent paper on Excited-state methods based on state-averaged long-range CASSCF short-range DFT by Benjamin Helmich-Paris et al. And how to use it in ORCA 6.1.<a href="https://doi.org/10.1039/D5CP00881F" rel="nofollow noopener" translate="no" target="_blank">https://doi.org/10.1039/D5CP00881F</a><a href="https://www.faccts.de/docs/orca/6.1/manual/contents/modelchemistries/casdft.html?q=CASSCF-DFT&n=0#casscf-and-dft" rel="nofollow noopener" translate="no" target="_blank">https://www.faccts.de/docs/orca/6.1/manual/contents/modelchemistries/casdft.html?q=CASSCF-DFT&n=0#casscf-and-dft</a><a href="https://mastodon.social/tags/ORCAqc" class="mention hashtag" rel="nofollow noopener" target="_blank">#ORCAqc</a> <a href="https://mastodon.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#CompChem</a> <a href="https://mastodon.social/tags/QuantumChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#QuantumChem</a> <a href="https://mastodon.social/tags/ChemSky" class="mention hashtag" rel="nofollow noopener" target="_blank">#ChemSky</a> <a href="https://mastodon.social/tags/DFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#DFT</a>

NFTゲームで夢を掴め！ by Emily水耕栽培とは？メリット・デメリット、DFTとNFTを解説【養液栽培の固形培地耕との違い】<a href="https://www.emilynftgames.com/%e6%b0%b4%e8%80%95%e6%a0%bd%e5%9f%b9%e3%81%a8%e3%81%af%ef%bc%9f%e3%83%a1%e3%83%aa%e3%83%83%e3%83%88%e3%83%bb%e3%83%87%e3%83%a1%e3%83%aa%e3%83%83%e3%83%88%e3%80%81dft%e3%81%a8nft%e3%82%92%e8%a7%a3/?feed_id=514&_unique_id=687839f756c4e&Mastodon" rel="nofollow noopener" translate="no" target="_blank">https://www.emilynftgames.com/%e6%b0%b4%e8%80%95%e6%a0%bd%e5%9f%b9%e3%81%a8%e3%81%af%ef%bc%9f%e3%83%a1%e3%83%aa%e3%83%83%e3%83%88%e3%83%bb%e3%83%87%e3%83%a1%e3%83%aa%e3%83%83%e3%83%88%e3%80%81dft%e3%81%a8nft%e3%82%92%e8%a7%a3/?feed_id=514&_unique_id=687839f756c4e&Mastodon</a><a href="https://mastodon.social/tags/NFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#NFT</a> <a href="https://mastodon.social/tags/%E9%87%8E%E8%8F%9C" class="mention hashtag" rel="nofollow noopener" target="_blank">#野菜</a> <a href="https://mastodon.social/tags/%E3%83%93%E3%82%B8%E3%83%8D%E3%82%B9" class="mention hashtag" rel="nofollow noopener" target="_blank">#ビジネス</a> <a href="https://mastodon.social/tags/%E3%83%A1%E3%83%AA%E3%83%83%E3%83%88" class="mention hashtag" rel="nofollow noopener" target="_blank">#メリット</a> <a href="https://mastodon.social/tags/%E8%BE%B2%E6%A5%AD%E3%83%93%E3%82%B8%E3%83%8D%E3%82%B9" class="mention hashtag" rel="nofollow noopener" target="_blank">#農業ビジネス</a> <a href="https://mastodon.social/tags/%E3%83%87%E3%83%A1%E3%83%AA%E3%83%83%E3%83%88" class="mention hashtag" rel="nofollow noopener" target="_blank">#デメリット</a> <a href="https://mastodon.social/tags/%E3%82%A4%E3%83%81%E3%82%B4%E3%83%86%E3%83%83%E3%82%AF" class="mention hashtag" rel="nofollow noopener" target="_blank">#イチゴテック</a> <a href="https://mastodon.social/tags/%E8%BE%B2%E6%A5%AD" class="mention hashtag" rel="nofollow noopener" target="_blank">#農業</a> <a href="https://mastodon.social/tags/%E3%82%B3%E3%83%B3%E3%82%B5%E3%83%AB%E3%83%86%E3%82%A3%E3%83%B3%E3%82%B0" class="mention hashtag" rel="nofollow noopener" target="_blank">#コンサルティング</a> <a href="https://mastodon.social/tags/%E3%82%B3%E3%83%B3%E3%82%B5%E3%83%AB%E3%82%BF%E3%83%B3%E3%83%88" class="mention hashtag" rel="nofollow noopener" target="_blank">#コンサルタント</a> <a href="https://mastodon.social/tags/%E3%82%B3%E3%83%B3%E3%82%B5%E3%83%AB" class="mention hashtag" rel="nofollow noopener" target="_blank">#コンサル</a> <a href="https://mastodon.social/tags/%E3%82%A2%E3%83%89%E3%83%90%E3%82%A4%E3%82%B6%E3%83%BC" class="mention hashtag" rel="nofollow noopener" target="_blank">#アドバイザー</a> <a href="https://mastodon.social/tags/%E8%BE%B2%E5%AE%B6" class="mention hashtag" rel="nofollow noopener" target="_blank">#農家</a> <a href="https://mastodon.social/tags/%E6%B0%B4%E8%80%95%E6%A0%BD%E5%9F%B9" class="mention hashtag" rel="nofollow noopener" target="_blank">#水耕栽培</a> <a href="https://mastodon.social/tags/%E9%A4%8A%E6%B6%B2%E6%A0%BD%E5%9F%B9" class="mention hashtag" rel="nofollow noopener" target="_blank">#養液栽培</a> <a href="https://mastodon.social/tags/DFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#DFT</a> <a href="https://mastodon.social/tags/%E6%B6%B2%E8%82%A5" class="mention hashtag" rel="nofollow noopener" target="_blank">#液肥</a> <a href="https://mastodon.social/tags/%E6%B6%B2%E4%BD%93%E8%82%A5%E6%96%99" class="mention hashtag" rel="nofollow noopener" target="_blank">#液体肥料</a> <a href="https://mastodon.social/tags/%E3%83%AC%E3%82%BF%E3%82%B9" class="mention hashtag" rel="nofollow noopener" target="_blank">#レタス</a> <a href="https://mastodon.social/tags/NFT%E4%BD%BF%E7%94%A8%E7%94%A8%E9%80%94" class="mention hashtag" rel="nofollow noopener" target="_blank">#NFT使用用途</a> <a href="https://mastodon.social/tags/NFT%E4%BD%BF%E7%94%A8%E7%94%A8%E9%80%94" class="mention hashtag" rel="nofollow noopener" target="_blank">#NFT使用用途</a> <a href="https://mastodon.social/tags/NFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#NFT</a> <a href="https://mastodon.social/tags/%E9%87%8E%E8%8F%9C" class="mention hashtag" rel="nofollow noopener" target="_blank">#野菜</a> <a href="https://mastodon.social/tags/%E3%83%93%E3%82%B8%E3%83%8D%E3%82%B9" class="mention hashtag" rel="nofollow noopener" target="_blank">#ビジネス</a> <a href="https://mastodon.social/tags/%E3%83%A1%E3%83%AA%E3%83%83%E3%83%88" class="mention hashtag" rel="nofollow noopener" target="_blank">#メリット</a> <a href="https://mastodon.social/tags/%E8%BE%B2%E6%A5%AD%E3%83%93%E3%82%B8%E3%83%8D%E3%82%B9" class="mention hashtag" rel="nofollow noopener" target="_blank">#農業ビジネス</a> <a href="https://mastodon.social/tags/%E3%83%87%E3%83%A1%E3%83%AA%E3%83%83%E3%83%88" class="mention hashtag" rel="nofollow noopener" target="_blank">#デメリット</a> <a href="https://mastodon.social/tags/%E3%82%A4%E3%83%81%E3%82%B4%E3%83%86" class="mention hashtag" rel="nofollow noopener" target="_blank">#イチゴテ</a>...

Maciej Spiegel📢 New paper out in The Journal of Physical Chemistry B with Dr. Adam Kowalczyk!By combining DPPH/FRAP assays with quantum mechanical modeling, we investigated how structural modifications—aglycone, glycoside, or glucuronide—influence flavonoid antioxidant performance.🔗 <a href="https://doi.org/10.1021/acs.jpcb.5c03338" rel="nofollow noopener" translate="no" target="_blank">https://doi.org/10.1021/acs.jpcb.5c03338</a> <a href="https://mastodon.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#chemistry</a> <a href="https://mastodon.social/tags/DFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#DFT</a> <a href="https://mastodon.social/tags/antioxidants" class="mention hashtag" rel="nofollow noopener" target="_blank">#antioxidants</a> <a href="https://mastodon.social/tags/naturalproducts" class="mention hashtag" rel="nofollow noopener" target="_blank">#naturalproducts</a> <a href="https://mastodon.social/tags/computationalchemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#computationalchemistry</a> <a href="https://mastodon.social/tags/flavonoids" class="mention hashtag" rel="nofollow noopener" target="_blank">#flavonoids</a> <a href="https://mastodon.social/tags/science" class="mention hashtag" rel="nofollow noopener" target="_blank">#science</a>

PeCATHS Project EU🚨 Job offer! Join Prof. Graeme Watson in the EU-funded <a href="https://mastodon.social/tags/PeCATHS" class="mention hashtag" rel="nofollow noopener" target="_blank">#PeCATHS</a> project.Seeking a postdoc with DFT + (electro)catalysis expertise to model green H₂ and LOHC systems.Collaborate across Europe, tackle real sustainability challenges.🔗 Details: euraxess.ec.europa.eu/jobs/360228 <a href="https://mastodon.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#chemistry</a> <a href="https://mastodon.social/tags/DFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#DFT</a> <a href="https://mastodon.social/tags/postdocjobs" class="mention hashtag" rel="nofollow noopener" target="_blank">#postdocjobs</a>

Pustam | पुस्तम | পুস্তম🇳🇵The Fourier Transform is a mathematical operation that transforms a function of time (or space) into a function of frequency. It decomposes a complex signal into its constituent sinusoidal components, each with a specific frequency, amplitude, and phase. This is particularly useful in many fields, such as signal processing, physics, and engineering, because it allows for analysing the frequency characteristics of signals. The Fourier Transform provides a bridge between the time and frequency domains, enabling the analysis and manipulation of signals in more intuitive and computationally efficient ways. The result of applying a Fourier Transform is often represented as a spectrum, showing how much of each frequency is present in the original signal.\[\Large\boxed{\boxed{\widehat{f}(\xi) = \int_{-\infty}^{\infty} f(x)\ e^{-i 2\pi \xi x}\,\mathrm dx, \quad \forall\xi \in \mathbb{R}.}}\]Inverse Fourier Transform: \[\Large\boxed{\boxed{ f(x) = \int_{-\infty}^{\infty} \widehat f(\xi)\ e^{i 2 \pi \xi x}\,\mathrm d\xi,\quad \forall x \in \mathbb R.}}\] The equation allows us to listen to mp3s today. Digital Music Couldn’t Exist Without the Fourier Transform: <a href="http://bit.ly/22kbNfi" rel="nofollow noopener" translate="no" target="_blank">http://bit.ly/22kbNfi</a><a href="https://mathstodon.xyz/tags/Fourier" class="mention hashtag" rel="nofollow noopener" target="_blank">#Fourier</a> <a href="https://mathstodon.xyz/tags/FourierTransform" class="mention hashtag" rel="nofollow noopener" target="_blank">#FourierTransform</a> <a href="https://mathstodon.xyz/tags/Transform" class="mention hashtag" rel="nofollow noopener" target="_blank">#Transform</a> <a href="https://mathstodon.xyz/tags/Time" class="mention hashtag" rel="nofollow noopener" target="_blank">#Time</a> <a href="https://mathstodon.xyz/tags/Frequency" class="mention hashtag" rel="nofollow noopener" target="_blank">#Frequency</a> <a href="https://mathstodon.xyz/tags/Space" class="mention hashtag" rel="nofollow noopener" target="_blank">#Space</a> <a href="https://mathstodon.xyz/tags/TimeDomain" class="mention hashtag" 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Mircea<a href="https://masto.ai/tags/Introdiction" class="mention hashtag" rel="nofollow noopener" target="_blank">#Introdiction</a> : I'm a mathematician moving towards data science topics, based in Chile. Some interests: <a href="https://masto.ai/tags/geometry" class="mention hashtag" rel="nofollow noopener" target="_blank">#geometry</a> <a href="https://masto.ai/tags/datageometry" class="mention hashtag" rel="nofollow noopener" target="_blank">#datageometry</a> <a href="https://masto.ai/tags/discretegeometry" class="mention hashtag" rel="nofollow noopener" target="_blank">#discretegeometry</a> <a href="https://masto.ai/tags/materialscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#materialscience</a> <a href="https://masto.ai/tags/hyperbolicneuralnetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#hyperbolicneuralnetwork</a> <a href="https://masto.ai/tags/GraphNeuralNetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#GraphNeuralNetwork</a> <a href="https://masto.ai/tags/GNNs" class="mention hashtag" rel="nofollow noopener" target="_blank">#GNNs</a> <a href="https://masto.ai/tags/topology" class="mention hashtag" rel="nofollow noopener" target="_blank">#topology</a> <a href="https://masto.ai/tags/TDA" class="mention hashtag" rel="nofollow noopener" target="_blank">#TDA</a> <a href="https://masto.ai/tags/metricspaces" class="mention hashtag" rel="nofollow noopener" target="_blank">#metricspaces</a> <a href="https://masto.ai/tags/equivariantneuralnetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#equivariantneuralnetwork</a> <a href="https://masto.ai/tags/enns" class="mention hashtag" rel="nofollow noopener" target="_blank">#enns</a> <a href="https://masto.ai/tags/convolutionalneuralnetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#convolutionalneuralnetwork</a> <a href="https://masto.ai/tags/networkscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#networkscience</a> <a href="https://masto.ai/tags/computationalchemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#computationalchemistry</a> <a href="https://masto.ai/tags/dft" class="mention hashtag" rel="nofollow noopener" target="_blank">#dft</a> <a href="https://masto.ai/tags/pinns" class="mention hashtag" rel="nofollow noopener" target="_blank">#pinns</a> <a href="https://masto.ai/tags/optimaltransport" class="mention hashtag" rel="nofollow noopener" target="_blank">#optimaltransport</a> <a href="https://masto.ai/tags/learningTheory" class="mention hashtag" rel="nofollow noopener" target="_blank">#learningTheory</a> <a href="https://masto.ai/tags/generalization" class="mention hashtag" rel="nofollow noopener" target="_blank">#generalization</a> <a href="https://masto.ai/tags/expressivity" class="mention hashtag" rel="nofollow noopener" target="_blank">#expressivity</a> <a href="https://masto.ai/tags/marinescience" class="mention hashtag" rel="nofollow noopener" target="_blank">#marinescience</a> <a href="https://masto.ai/tags/biodiversity" class="mention hashtag" rel="nofollow noopener" target="_blank">#biodiversity</a> <a href="https://masto.ai/tags/oceanscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#oceanscience</a> <a href="https://masto.ai/tags/phylogenetics" class="mention hashtag" rel="nofollow noopener" target="_blank">#phylogenetics</a>

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