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@npe1011
npe1011
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npe1011

synthetic organic chemist also working on computational chemistry

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    1. xtbc3dxtbc3dPublic

      Python

    2. xtbscanxtbscanPublic

      Windows GUI for running PES scan by xTB or uma/omol25.

      Python 2

    3. xtbopttsxtbopttsPublic

      GUI tool for transition state (saddle point) optimization wiht XTB and geomeTRIC.

      Python

    4. gauprepgauprepPublic

      GUI tool to generate various Gaussian Job files

      Python

    5. grrm2xtb_cppgrrm2xtb_cppPublic

      Direct Interface to XTB and GRRM

      DIGITAL Command Language

    6. grrmsvgrrmsvPublic

      A GUI tool to visualize GRRM log files, only for single-log type jobs (MIN, SADDLE, FREQ, IRC, LUP).

      Python 3

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