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Name Modified Size InfoDownloads / Week
Parent folder
cis_HOCO_qff_D4V.d_cart 2015-06-02 29.0 kB
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cis_HOCO_qff_D4V.d_int 2015-06-02 2.7 kB
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coords_cis_HOCO.cart 2015-06-02 78 Bytes
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example5_QFF.in 2015-06-02 943 Bytes
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get_derivs.c 2015-06-02 3.7 kB
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get_derivs.f90 2015-06-02 7.1 kB
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get_derivs.m 2015-06-02 3.0 kB
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get_derivs.nb 2015-06-02 17.7 kB
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get_derivs.py 2015-06-02 4.2 kB
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README 2015-06-02 791 Bytes
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cis_HOCO_qff_D0V 2015-06-02 21 Bytes
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cis_HOCO_qff_D1V.d_cart 2015-06-02 255 Bytes
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cis_HOCO_qff_D1V.d_int 2015-06-02 127 Bytes
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cis_HOCO_qff_D2V.d_cart 2015-06-02 1.7 kB
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cis_HOCO_qff_D2V.d_int 2015-06-02 444 Bytes
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cis_HOCO_qff_D3V.d_cart 2015-06-02 7.7 kB
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cis_HOCO_qff_D3V.d_int 2015-06-02 1.2 kB
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Totals: 17 Items   80.6 kB 0 
fortran executable compiled using:
  gfortran get_derivs.f90 -o get_derivs.fexe

c executable compiled using:
  gcc get_derivs.c -o get_derivs.cexe

Mathematica notebook created in Mathematica8, 
but is probably both forward and backward-compatible

MATLAB script created in MATLAB 2014.R2014b, 
but is also probably forward and backward-compatible

Python script, FORTRAN executable and C executable must 
be called from the command line, and are stand alone codes 
that interface with PyPES through text-based data files. 
They MUST be edited to be consistent with the PyPES input file -  
here example5_QFF.in, and the file specifications it contains.
If in doubt, run PyPES manually first, then edit your wrapper to 
refer to the appropriate coordinate and derivative files accordingly.
Source: README, updated 2015-06-02