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CRYSTAL

4 Topics 8 Posts

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  • 3 Topics
    6 Posts
    C

    Dear @Julia-h2o,

    Thank you for your question. You are right that there are many keywords and it is not easy to orient yourself. This is a correct sequence:

    EXTERNAL
    FREQCALC
    RESTART
    PREOPTGEOM
    FULLOPTG
    ENDOPT
    INTENS
    DIELTENS
    5.333073    0.0000     0.0000
    0.00000     5.333073   0.0000
    0.00000     0.000000   5.333073      
    IRSPEC
    ENDIR
    INTRAMAN                                         
    INTCPHF                                               
    ENDCPHF
    RAMSPEC
    ENDRAM
    ENDFREQ
    END

  • 1 Topics
    2 Posts
    C

    Dear @Lukas-jd,

    Thank you for your interest in our softwatr.
    CRYSTAL has been successfully applied to study organic crystals. Here are a few examples:

    https://pubs.acs.org/doi/full/10.1021/acs.jctc.6b00304
    https://www.sciencedirect.com/science/article/pii/S0022286020310462?via%3Dihub
    https://pubs.rsc.org/en/content/articlelanding/2020/CE/D0CE01016B