https://e-sygoing.link Latest links in the Physical and Theoretical category en-us Sat, 23 May 2026 02:33:49 -0400 https://e-sygoing.link/link/5307478-gausssum Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, and MO contributions. Wed, 14 Jan 2026 17:56:36 -0500 https://e-sygoing.link/go/5307478 https://e-sygoing.link/link/5307466-momix-and-alp-vibro Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard. Fri, 26 Dec 2025 05:33:44 -0500 https://e-sygoing.link/go/5307466 https://e-sygoing.link/link/5307472-arguslab A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics. Fri, 19 Dec 2025 14:50:29 -0500 https://e-sygoing.link/go/5307472 https://e-sygoing.link/link/5307490-banned-by-gaussian Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product. Fri, 19 Dec 2025 11:02:25 -0500 https://e-sygoing.link/go/5307490 https://e-sygoing.link/link/5307496-pyquante "Python Quantum Chemistry" - an open-source suite of programs for developing quantum chemistry methods. Emphasis is on simplicity, rather than speed, but some bottlenecks are written in C. Wed, 17 Sep 2025 19:11:53 -0400 https://e-sygoing.link/go/5307496 https://e-sygoing.link/link/5307488-atoms-in-molecules-aim2000 Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available. Tue, 26 Aug 2025 08:27:13 -0400 https://e-sygoing.link/go/5307488 https://e-sygoing.link/link/5307492-mpqc The "Massively Parallel Quantum Chemistry Program". Computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. Free, available under the GPL. Mon, 04 Aug 2025 04:20:41 -0400 https://e-sygoing.link/go/5307492 https://e-sygoing.link/link/5307474-conflex2000 Commercial conformational searching and analysis tools for Linux, Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, and Amber. Screen shots, data sheet, ordering, and trial versions available. Tue, 17 Jun 2025 11:25:02 -0400 https://e-sygoing.link/go/5307474 https://e-sygoing.link/link/5307485-dynamol Program for molecular modeling with the Amber force field, minimization, conformational search, and visualization. Tue, 29 Apr 2025 00:02:03 -0400 https://e-sygoing.link/go/5307485 https://e-sygoing.link/link/5307473-yaehmop "Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freely available in source form. Fri, 04 Apr 2025 10:59:56 -0400 https://e-sygoing.link/go/5307473