- Gaussian software density mac os x#
- Gaussian software density windows#
Some versions of g03 may produce traditional AIM.Some Tips for Use of AIMAll With Gaussian 03 (g03) For Kohn-Sham DFT (KS-DFT) wavefunctions, only certain DFT models (currently LSDA and B3LYP and M062X and PBE and PBE0) are supported for the calculation of atomic DFT-based exchange-correlation energies and additive IQA atomicĮnergies.This is necessary because the 2EDM is not available in AIM wavefunction files.īetter approximations of the 2EDM in terms of the 1EDM are being considered, but ultimately the availability of the actual post-Hartreee-Fock 2EDM in AIM wavefunction files is most desirable. Used to calculate 2EDM-dependent atomic properties, i.e., the Vee(A,Mol), Vee(A,A) and Vee(A,A') contributions and the electronic localizationĪnd delocalization properties such as LI(A), DI(A,B), D2(A,B), etc. Of the two-electron density matrix (2EDM) in terms of natural orbitals of the one-electron density matrix (1EDM) is
For post-Hartree-Fock (e.g., MP2, CCSD, CIS, etc.), natural orbital AIM "wavefunction" files the Muller approximation. The "Proaim" atomic integration algorithm is being worked on. The "Promega" atomic integration algorithm should be used for such atoms. The default "Proaim" atomic integration algorithm will not work forĪtoms connected by a BCP whose interatomic surface contains another BCP, as occurs in a typical conflict catastrophe. Conflict catastrophes usually involve a weak BCP between an atom and another BCP. Conflict catastrophes are the most important Conflict catastrophes and other catastrophes in the electron density topology are not fully supported yet. Wavefunctions derived from semi-empirical calculations are currently not supported. Wavefunctions derived from effective core potential (ECP) calculations must include additional core density function data for the ECP-modeled core electrons. Support for higher angular momentum Gaussian basis functions and Slater basis functions is planned. Wavefunctions are limited to basis sets containing S, P, D, F, G and H Gaussian basis function types. Linux (GLIBC 2.4 or later), Intel/AMD (x86) processor(s), 32-bit or 64-bit, OpenGL-supporting graphics. Gaussian software density mac os x#
Mac OS X Tiger/Leopard/Snow Leopard/Lion/Mountain Lion/Mavericks/Yosemite/El Capitan/Sierra, Intel/AMD (x86) processor(s), 32-bit or 64-bit, OpenGL-supporting graphics.
Gaussian software density windows#
Windows XP/Vista/Windows 7/Windows 8/Windows 10, Intel/AMD (x86) processor(s), 32-bit or 64-bit, OpenGL-supporting graphics. System Requirements for "AIMAll (Version 19.10.12)": Issues and Tips for AIMAll (Version 19.10.12)
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