https://e-sygoing.link Latest links in the Chemistry category en-us Thu, 28 May 2026 13:31:56 -0400 https://e-sygoing.link/link/5643515-wien-2k Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for band structure calculations. [Commercial] Thu, 26 Feb 2026 20:27:12 -0500 https://e-sygoing.link/go/5643515 https://e-sygoing.link/link/5643519-sheila Fortran 77 program to calculate the kinematics for complex fragments emitted in fusion-like reactions. Thu, 19 Feb 2026 16:51:41 -0500 https://e-sygoing.link/go/5643519 https://e-sygoing.link/link/5643503-molpro Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles. Tue, 20 Jan 2026 13:19:05 -0500 https://e-sygoing.link/go/5643503 https://e-sygoing.link/link/5643494-computational-chemistry-list-fortran-codes Archive of Fortran codes. Sun, 04 Jan 2026 15:42:41 -0500 https://e-sygoing.link/go/5643494 https://e-sygoing.link/link/5643525-root-rational-fraction-rrf Program by Anthony Stone and Charles Wood intended primarily for the calculation of Wigner 3j, 6j and 9j symbols, which occur in the theory of angular momentum, and for performing elementary arithmetic with them. Fri, 13 Jun 2025 16:10:54 -0400 https://e-sygoing.link/go/5643525 https://e-sygoing.link/link/5643511-wavepacket Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation. Wed, 23 Apr 2025 12:37:58 -0400 https://e-sygoing.link/go/5643511 https://e-sygoing.link/link/5643518-gemini F (Fortran 95 subset) program by Bob Charity to calculate the decay of a compound nucleus via the statistical model. Wed, 16 Apr 2025 20:09:13 -0400 https://e-sygoing.link/go/5643518 https://e-sygoing.link/link/5643501-gaussian-03 Predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. [Commercial] Wed, 09 Apr 2025 12:40:50 -0400 https://e-sygoing.link/go/5643501 https://e-sygoing.link/link/5643505-potential-energy-surfaces By the research group of Professor George Schatz. Mon, 06 Jan 2025 12:16:39 -0500 https://e-sygoing.link/go/5643505 https://e-sygoing.link/link/5643526-potential-energy-surfaces By N. Sathyamurthy. Fri, 20 Sep 2024 03:20:25 -0400 https://e-sygoing.link/go/5643526