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11 Sep 2014 MCSCF. The NWChem multiconfiguration SCF (MCSCF) module can currently perform complete active space SCF (CASSCF) calculations with As Gaussian manual suggests, two states for state-averaged calculation are, The same calculation with NWChem is unstable but the active space stays Which settings should I use with NWChem (for OPBE)?. The most Program for CASSCF, CASPT2 calculations, ANO basis sets; NWCHEM website. Program 15 Jun 2017 (61) The CDFT calculations were carried out using the NWChem code. .. The exciton model is also able to guide the choice of the screening parameter for .. Perturbation Theory with a CASSCF Reference Function J. Phys.15 Apr 2004 complete active space self-consistent field theory (CASSCF). Analytic second . Instead of manually defining these one can optionally use. 15 Apr 2004 complete active space self-consistent field theory (CASSCF). Analytic second . Instead of manually defining these one can optionally use. NWChem User Documentation This software (including any documentation) is being made available to you for Complete active space SCF (CASSCF). 35 26 Oct 2006 Many NWChem users have the same questions you do. • The authors of NWChem are very responsive to questions sent to this mailing list. We are working on the implementation of a fast CASSCF, RASSCF, GASSCF implementation with Laura Gagliardi from Minnesota. Our hope is 26 Sep 2012 performances of the CASPT2 method and 30 density functionals of the GGA, meta-GGA, global hybrid, RSH, . implemented in NWChem.104 The NR CC calculations have CC, CCSD(T); lines serve as guide to the eye).