SCIGRESS 2.9.1 (3.4) - release notes:
- General-purpose quantum-chemical package niedoida available on Windows, Linux and MacOS. New methods implemented:
- Ab initio: HF, MP2,
- DFT: SVWN, BLYP, B3LYP, B3LYP5, B2PLYP, PW91, PBE, PBE0,
- Basis sets: CNDO, STO-2G, STO-3G, STO-6G, 3-21G, 4-31G, 6-31G, 6-311G, 6-31G*, 6-31G**, 6-311G*, 6-311G**, 6-31+G*, 6-311+G*, 6-31++G**, 6-311++G**, 6-311++G(2d,2p), 6-311++G(3df,3pd), DZVP-DFT-orbital, FPGA, DF-Ahlrichs, DF-DeMon, DF-DeGauss-A1, DF-DeGauss-A2, DF-Weigend, def2-SVP, def2-SVPD, def2-TZVP, def2-TZVPD, def2-TZVPP, def2-TZVPPD, def2-QZVP, def2-QZVPD, def2-QZVPP, def2-QZVPPD, Poisson-MP2-standard-DZ, Poisson-MP2-DZ, G94-Poisson-MP2-DZ.
- Population analysis: Mulliken, Löwdin, Hirshfeld, Voronoi, Bader,
- Bond order analysis: Nalewajski-Mrozek, Mayer, Gopinathan-Jug.
- Parallelized DFT, semi-empirical and molecular dynamics calculation on Windows, Linux and MacOS.
- Calculation of larger systems (64-bit support) for DFT, semi-empirical and MD calculation.
- Performance improvement of Spreadsheet.
- Improved parallelization for non-MPI LAMMPS for Windows.
- External validation set support in QSAR.
- Bugfixing.