FCART Version 7.0
Software to Predict and Analyze Infrared and Raman Spectra
Frequently Asked Questions
Does FCART ver 7 use symmetry?
Yes, but it has to be entered manually using the Fcart fortran module text input file (.fci file). There are two ways for doing this, see the help manual for examples, instructions. There are three different automatic methods of generating symmetry coordinates built into Fcart that generate symmetry coordinates automatically and separates the calculated frequencies into their respective symmetry blocks. Unfortunately they are quite unreliable and mix symmetry coordinates between symmetry blocks. Do not trust the automatic symmetry results without checking everything very carefully. They are a work in progress and included so that anyone who has a better way or can identify the algorithmic problem, can contact me with their solution if so inclined. The manual symmetry methods work fine if entered correctly and have been published in past papers.
Does Fcart ver 7 calculate the distorted Cartesian coordinates for a particular vibration at set normal coordinate intervals?
Yes, and you choose the vibration, the interval and save it to a file But it is not documented at this time; but will be shortly.
What else does Fcart ver 7 do?
Lots! It has been my research software testing tool for 30 years. Read/skim through the help manual and .fco output file and go through the tutorial for ideas. I hope it is useful for your research and as an educational tool.
Did you write Fcart yourself?
Largely, but older QCPE programs supplied lots of initial code, particularly the B matrix routines. Prof. Enwall (Univ of Okla.) supplied very early nonlinear least square code, Prof. Gabor Pongor and Prof. Geza Fogarasi (Eotvos Univ., Budapest) educated this experimental spectroscopist on the finer art of computational computing with SQM calculations and friendship; I owe them a huge debt. Prof. Stefan Franzen (NCState Univ.) was the funding behind FCART01 and a wonderful summer in North Carolina. Dr. Tim Klots with whom I worked at BDM/NIPER/DOE was the driving force who had me programming for many a year. A true scientist and friend. Dr. Prof. Kubilay Balci (Univ. of Istanbul) encouraged me and made suggestions for the latest version of Fcart. Sabbaticals and summer fellowships spent at other US universities and abroad in Budapest, Istanbul and China have been some of my most memorable academic experiences.