CCL:G: New free programs

 Sent to CCL by: Istvan Mayer [mayer:chemres.hu]
 Dear CCL-ers,
 this is to inform you that several new programs have been put on our
 web-site
                   http://occam.chemres.hu
 and may be freely downloaded, similarly to the other programs there. (Some
 minor bugs of older programs have also been corrected.) Most of these
 programs are devoted to post-processing of the results obtained in a
 Gaussian run - for other program-systems the interfacing should be solved.
 The new programs are:
 1. Program CIS-T
 A program permitting to present the results of a CIS, TD-HF or TD-DFT
 calculation in a maximally compact form by using the "singular value
 decomposition" algorithm, and to obtain the natural orbitals of the
 excited states, characterizing the electron excitations of the individual
 chromophores. The visualization of these orbitals can also be made - e.g.
 by invoking the MOLDEN program.
 The algorithms are described in I. Mayer, Chem. Phys. Letters 437, 284
 (2007) and ibid. 443, 420 (2007). The program utilizes the Gaussian output
 file only, and also produces a copy of latter with the modified orbitals
 inserted.
 2. Program ENPART (Former HFx)
 a) Bond order and valence calculation according to I. Mayer, Chem. Phys.
 Letters 97, 270 (1083) etc.
 b) Decomposition of the HF energy (closed shells) into atomic and diatomic
 components according to the schemes discussed in I. Mayer, Phys. Chem.
 Chem. Phys. 8, 4630 (2006).
 3. Program BO-SPIN
 a) Bond order and valence calculation according to I. Mayer, Chem. Phys.
 Letters 97, 270 (1983), for open shells IJQC 26, 73 (1986), etc.
 b) Decomposition of the <S**2> expectation value into atomic and diatomic
 components according to the scheme described in I. Mayer, Chem. Phys.
 Letters 440, 357 (2007).
    That is useful to identify local spins (e.g. on transition metals)
 which can be obtained in the UHF framework.
    The program is applicable for large systems (up to 2000 orbitals) and
 can easily be extended further.
 Programs ENPART and BO-SPIN use my original bond order routine of 1982/83
 and some routines from the program APOST by I. Mayer and A. Hamza
 (Budapest, 2000). They require only a formatted checkpoint file produced
 in a Gaussian run (G92...G03).
 Please send any remarks and questions to the e-mail mayer,+,chemres.hu.
 Istvan Mayer
 --------------------------------------------------
 Prof. Istvan Mayer
 Chemical Research Center
 Hungarian Academy of Sciences
 H-1525 Budapest, P.O.Box 17, Hungary
 Phone: (+361) 438-41-41, -42...-45 (ext. 295, 107)
 Fax: (+361) 438-1143, 438-1142, 325-7554, 325-7750
 e-mail: mayer,+,chemres.hu
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