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  1. www.researchgate.net › post › How_to_determine_theHow to determine the value of charge and multiplicity in ...

    Gaussian09 determines if a requested charge/multiplicity is correct via electron count (atoms + specified charge) and the standard equation for multiplicity (2S+1, where S = spin angular...

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      Gaussian09 determines if a requested charge/multiplicity is...

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  2. gaussian.com › molspecMolecule Specifications | Gaussian.com

    27 de fev. de 2018 · The first line of the molecule specification section specifies the net electric charge (a signed integer) and the spin multiplicity (usually a positive integer). Thus, for a neutral molecule in a singlet state, the entry 0 1 is appropriate. For a radical anion, -1 2 would be used.

  3. mattermodeling.stackexchange.com › questions › 8536databases - How to alter the charge and multiplicity of a ...

    12 de jan. de 2022 · On Mac, you can display these in Finder by pressing <COMMAND><SHIFT>.. Looking at these for molecule 45 of the OROP set, it says that the charged species should have a +1 + 1 charge and 1 1 unpaired electron (i.e. a multiplicity of 2 = 2 ⋅ 1 2 + 1 2 = 2 ⋅ 1 2 + 1 ).

  4. docs.alliancecan.ca › wiki › Gaussian_error_messagesGaussian error messages - Alliance Doc

    Symbolic Z-matrix: Charge = 0 Multiplicity = 1 End of file in ZSymb. Error termination via Lnk1e in /disc30/g98/l101.exe. Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds.

  5. gaussian.com › chargeCharge | Gaussian.com

    19 de fev. de 2018 · The Charge keyword requests that a background charge distribution be included in the calculation. The charge distribution is made up of point charges [ Hall84, Smith86 ].

  6. thisisntnathan.github.io › gaussianInputsThe Gaussian Input File · The DFT Course - GitHub Pages

    Charge and multiplicity. The charge and multiplicity of the system is given before the molecule specification in standard convention separated by a space. For example, -1 1 describes an anionic singlet state. Molecule specification. The molecule specification can be given in either standard cartesian (xyz) or internal (Z-matrix) coordinates.

  7. wongzit.github.io › gaussian-common-errors-andGaussian Common Errors and Solutions | Zhe Wang - GitHub Pages

    6 de jun. de 2021 · Check the charge and spin multiplicity is correct or not, remember that: Spin multiplicity = N(alpha electons) - N(beta electrons) + 1. If you found the combination of atoms and charge is correct but multiplicity is wrong, please check your input file with text editor, find whether ?s is included in the molecule specification section, if yes ...