------------------------------------------------------------------------------- Program NEWLOWDIN, Version 0.98 ------------------------------- I. Mayer, Budapest 2014-15 Calculating: ------------ A) Bond orders and valences (I. Mayer, Chem. Phys.Lett. 97, 270, 1983....) B) Lowdin populations with corrections for rotational invariance (I. Mayer, Structural Chemistry, in press) C) Wiberg indices for Lowdin-orthgonalized basis with rotational invariance corrections ------------------------------------------------------------------------ This is one of the series of our programs devoted to *a posteriori* analysis of the single determinant (Hartree-Fock or DFT) ab initio wave functions produced by the widely used "Gaussian" system G92 to G09. It uses the "formatted checkpoint file", Test.FChk, generated in the Gaussian run. The program-suite performs calculation of the "effective atomic orbitals", bond order--valence analysis and different energy partitionings. This one is devoted to the correction of the difficulty that usual Lowdin-populations are not rotationally invariant, as it has been pointed out in I, Mayer, Chem. Phys. Lett. 393, 209 (2004). In the paper I. Mayer, Structural Chemistry, in press (Oleg Shishkin nanorial issue) , a "best compromise" has been proposed to solve this problem; that is applied here. ------------------------------------------------------------------------ The program may be downloaded as a "gzipped tar" file (Fortran source), and an executable that was linked by using the "static" option of g77, and should be applicable on every X86-based Linux system. Cite this program as: --------------------- I. Mayer, Program NEWLOWDIN, version 0.98, (Research Centre for Natural Sciences, Hungarian Academy of Sciences) Budapest, 2014-15. The program uses parts of the program APOST by I, Mayer and A. Hamza, Budapest 2003. ------------------------------------------------------------------------------- Limiting values: 100 atoms, 2500 basis orbitals, 10000 primitive Gaussians. !! With any feedback write to mayer.istvan@ttk.mta.hu !!