Dear @CrystalSupport ,
I performed frequency calculations using the CPHF method, and I now want to Insert RAMSPEC and IRSPEC keywords to request IRSPEC.DAT and RAMSPEC.DAT files so that I can plot the graphs.
My question is: where is the correct location to insert them?
J
Julia.h2o
@Julia.h2o
Posts
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Crystal: frequency calculation -
Properties: ElasticDear @CrystalSupport,
I took some inputs for the elastic tensor calculations recently. I was
doing Elastic tensor calculations for one of my molecules but I was encountering some errors for which I have attached inputs and out files.
Can you please have a look at them and suggest me what could be the reasons for encountering such errors? -
Problems on compilingDear @CrystalSupport ,
I have just bought the MPP extension of CRYSTAL23 and found that I need to compile the many files myself but no manual or help files to explain how to do it.
Is there any place that I can download the precompiled files MPPcrystal and MPPproperty as before or you can help to compile them for me.
I am using Ubuntu 20.04 and plan to buy a computer with AMD 64core x 2 processors.