FCART Version 7.0

Software to Predict and Analyze Infrared and Raman Spectra

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Frequently Asked Questions

Does FCART ver 7 input Unix files?  I have formcheck files, etc., from a Unix computer system I want to use.

No, FCART requires files in windows text format (ACSII text lines ending with carriage return/line feed), but it is easy to convert your Unix MO archive files to this format.  Use a Unix to DOS conversion utility, or open the Unix file in the windows program Wordpad (it opens Unix text files correctly) and then save it as a simple text file (may have to remove the .txt ending Wordpad adds).  If you are using the Gaussian formcheck archive file, be sure to format it first to text form from its binary form with the Gaussian formcheck utility before converting it.  You may want to change the file extension to .fch.

Will FCART ver 7 create predicted spectral files?  Will it adjust the predicted Raman spectrum to the laser line used in the experimental spectrum?

Yes IR and Raman, and will export in several text file formats.  Yes, you will be prompted for the laser line and can enter you own custom laser line.

How are the PED’s calculated?

Fcart ver 7 uses the TED method to find PED’s, see help manual for references, etc.  The PED’s are normalized to 100%, three different ways are used to display them.  The PED’s for some modes bridging the hydrogen bonds between two molecules will sometimes fail to be normalized, or calculated right.  This is a general problem the spectroscopic community has not solved at this time.  FCART06 and FCART01 use the squared diagonal F matrix element method and will have to be normalized by hand for larger molecules with lower frequency modes.

With what programming language(s) is Fcart ver 7 written?

Visual Basic 6 for the graphical front end and Simply Fortran fortran for the main Fcart program calculations.  VB6 is supported in Win 8 and back and some expect for Win 10 and on; though Microsoft has stopped supporting the development system to the angst of thousands of programmers and millions of legacy programs.  You do not need .net to run FCART ver 7.  The FCART Fortran module will run alone from the VB6 front end program, though the Fcart menu panel makes it very easy to run the FCART program by accessing the input files, setting a control file and creating the necessary output files.        Continue on next page                

Software to Predict and Analyze Infrared and Raman Spectra

Go to FCART Home 

Next Page

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Go to Software

  GAMESS 64/32 Job

  Control Program