Welcome to VispeR, the replacement of smallscript.
This tool is intended to calculate vibronic spectra on different levels of theory
using several types of formats as input.

If you find any error or add some further functionality, please let me know
to improve the programme.

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       ***************** Requirements *********************
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Visper is written in python; so your machine needs a python2 installation (2.7)
with numpy and scipy in addition.
Other requirements, also to the hardware, are not known; but be aware that some
parameters blow up the calculation exponentially in time as well as in memory requirements.


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       ******************    Usage   **********************
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Visper is easy to use: Unpack the files in a folder, make the file
"VispeR.py" executable and execute it, followed by the name of your 
input-file that specifies all options.
For more detailes about these options, please have a look at doc/DOCUMENTAION.html. 

Some example-calculations (input-files, log-files and results) are listed in the directory
"TESTS". You can check the programme works correctly by runnig the 'runTests.sh' file.

To speed-up calculations in FC,CFC or HR model, you can compile the Cpp-files brought with VispeR
(by calling 'make'). With this, the most demanding tasks are done by a compiled library saving the time- 
and memory consumption of the programme.

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       ******************  Versions  **********************
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There is only one version (being at the newest state) available. However, variants can be achieved
using patches. The variants available are:
   -by applying align_in_initial_state_frame.patch the coordinates are not both shifted to the center
    of mass but the final state is shifted to the center of mass and after manipulation its center
    of mass is shifted to the center of mass of initial state. This keeps the coordinates of initial
    state untouched.

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       **************  Current Issues   *******************
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There are several known issues at this point:
  > Log-files stemming from GAMESS are not accepted at the moment