Web PSIfour features an extensive list of LSDA, GGA, Meta, Hybrid, LRC, and -D functionals. These can be specified by a variety of means. Perhaps the simplest is to use the functional name as the energy procedure call: energy ('b3lyp') WebFeb 27, 2024 · docstring. build (mol [, basis, quiet]) Build a wavefunction from minimal inputs, molecule and basis set. c1_deep_copy (self, basis) Returns a new wavefunction …
Is there any alternative option for Gaussian 09? ResearchGate
WebMay 6, 2024 · Psi4 v1.2rc3.dev1 compile pure GCC 7.2.0 w/ libgomp for threading. OpenBLAS v0.2.20-453-gf5959f2 compile pure GCC 5.2 w/ libgomp for threading (except … WebHigh-performance computational chemistry software (default MPI) NWChem is a computational chemistry program package. It provides methods which are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel … iphone mgef3ll/a
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