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FCBand FCBand is a Python package for simulating vibronic bands of electronic absorption spectroscopy using the Franck-Condon displaced harmonic oscillator (FC-DHO) models. These models are suitable for simulating the unresolved vibronic band shapes of electronic spectra that involve many electronic transitions and vibrational modes. https://comp.chem.umn....


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ErtlFunctionalGroupsFinder A Java library for automated functional group implemented with the Chemical Development Kit (CDK) program. It should run on Windows/Mac/Linux operating systems. It relies on the Ertl algorithm, which is also used by the RDKit for functional group detection. A key difference between the two implementations seems to be in their ...


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LEVEL For a diatomic molecule, LEVEL can calculate all Franck-Condon factors (FKF): $$ |\langle \psi_{v,J} | \psi_{v^\prime,J^\prime}\rangle|^2\tag{1}, $$ between rovibrational levels $(v,J)$ of one potential energy curve, and $(v^\prime,J^\prime)$ of another potential energy curve (or the same potential energy curve). To calculate FKF, the variable LXPCT ...


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Amazon Elastic Compute Cloud (Amazon EC2) AWS Free Tier (one year free trial) includes 750 hours per month for 12 months of t2.micro (1 vCPU, 1GB Memory) or t3.micro (2 vCPU, 1GB Memory) instance depending on region. You can choose from various instance types that is best suitable for your use case. There are a few pricing models: On-Demand You pay for ...


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