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Reading FCHK, WFN, and WFX files and computing properties.

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rho_ops

FCHK, WFN, and WFX files reading and computing properties.

In order to compile you need intel compiler icc and mkl/lapack installed. You have received a copy of Cuba.4.0 library in libcuba.a. In case it fails the precompiled version, follow the link: http://iqcc.udg.edu/~marm314/download/Cuba.tar.gz to get a copy of the sources files. The library is installed simple by doing:

tar -xvf *tar cd Cuba-4.0 ./configure make lib

Then, copy the libcuba.a file to your current directory. The extender manual about all capabilities is given in pdf format.

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Reading FCHK, WFN, and WFX files and computing properties.

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