Columbus—a program system for advanced multireference theory calculations
… Most ab initio calculations are performed with single-reference (SR) approaches, using …
low-energy excited electronic states. The ground electronic configuration has one electron in 5fφ …
low-energy excited electronic states. The ground electronic configuration has one electron in 5fφ …
A progress report on the status of the COLUMBUS MRCI program system
R Shepard, I Shavitt, RM Pitzer… - … Journal of Quantum …, 1988 - Wiley Online Library
… One of the first ports of the original COLUMBUS program system was to a VAX and VAX/…
, along with other electronic structure codes, in the Argonne QUEST programs and has since …
, along with other electronic structure codes, in the Argonne QUEST programs and has since …
[HTML][HTML] The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
… The second focus of this paper is on delivering a showcase of many examples of applications
using COLUMBUS for electronic structure (Sec. II) and nonadiabatic dynamics problems (…
using COLUMBUS for electronic structure (Sec. II) and nonadiabatic dynamics problems (…
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for …
H Lischka, R Shepard, RM Pitzer, I Shavitt… - Physical Chemistry …, 2001 - pubs.rsc.org
… within the framework of multi-reference ab initio molecular electronic structure methodology
and their implementation in the COLUMBUS program system are reported. These new …
and their implementation in the COLUMBUS program system are reported. These new …
… for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of …
X Zhu, DR Yarkony - The Journal of Chemical Physics, 2016 - pubs.aip.org
… The electronic structure calculations were performed without point group symmetry …
COLUMBUS electronic structure codes. The zero of energy is, −305.888 334 991 1 au, the ab initio …
COLUMBUS electronic structure codes. The zero of energy is, −305.888 334 991 1 au, the ab initio …
[HTML][HTML] Roadmap on electronic structure codes in the exascale era
… Electronic structure calculations have been instrumental in … , the community of electronic
structure software developers will … -the-art in electronic structure calculations and of the various …
structure software developers will … -the-art in electronic structure calculations and of the various …
[图书][B] Methods of electronic structure theory
HF Schaefer - 2013 - books.google.com
… theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that
… From a more pragmatic viewpoint, the distinguishing feature of ab initio theory is usually the …
… From a more pragmatic viewpoint, the distinguishing feature of ab initio theory is usually the …
… bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure …
X Zhu, DR Yarkony - The Journal of chemical physics, 2010 - pubs.aip.org
… In our approach, H d is based on ab initio derivative couplings, f I , J ( Q ) = ⟨ Ψ I a ( q ; Q )
| ∇ Ψ J a ( q ; Q ) ⟩ q as well as adiabatic energies, E I ( Q ) , I = 1 − N state , and energy …
| ∇ Ψ J a ( q ; Q ) ⟩ q as well as adiabatic energies, E I ( Q ) , I = 1 − N state , and energy …