A full CI treatment of the 1A1,1B1, and 3B1 states of SiH2

1987 ◽  
Vol 86 (3) ◽  
pp. 1420-1424 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Peter R. Taylor
Keyword(s):  
Full Ci

Benchmark full-CI calculation on C2H2: comparison with (SC)2-CI and other truncated-CI approaches

1998 ◽  
Vol 288 (2-4) ◽  
pp. 348-355 ◽  
Author(s):  
Nadia Ben-Amor ◽  
Stefano Evangelisti ◽  
Daniel Maynau ◽  
Elda Rossi
Keyword(s):  
Full Ci ◽  
Ci Calculation

A parallel Full-CI algorithm

2000 ◽  
Vol 128 (1-2) ◽  
pp. 496-515 ◽  
Author(s):  
Roberto Ansaloni ◽  
Gian Luigi Bendazzoli ◽  
Stefano Evangelisti ◽  
Elda Rossi
Keyword(s):  
Full Ci

Full CI benchmark calculations for molecular properties

1987 ◽  
Vol 71 (4) ◽  
pp. 263-276 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Peter R. Taylor
Keyword(s):  
Molecular Properties ◽  
Full Ci

Full CI studies of the collinear transition state for the reaction F+H2→HF+H

1987 ◽  
Vol 86 (2) ◽  
pp. 858-861 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Peter R. Taylor
Keyword(s):  
Transition State ◽  
Full Ci

Full CI benchmark calculations on N2, NO, and O2: A comparison of methods for describing multiple bonds

1987 ◽  
Vol 86 (10) ◽  
pp. 5595-5599 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff
Keyword(s):  
Comparison Of Methods ◽  
Multiple Bonds ◽  
Full Ci

A full-CI investigation into the BSSE problem

1994 ◽  
Vol 224 (1-2) ◽  
pp. 166-174 ◽  
Author(s):  
I. Mayer ◽  
Á. Vibók ◽  
P. Valiron
Keyword(s):  
Full Ci

scholarly journals Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

2019 ◽  
Author(s):  
Yann Garniron ◽  
Thomas Applencourt ◽  
Kevin Gasperich ◽  
Anouar Benali ◽  
Anthony Ferte ◽  
...  
Keyword(s):  
Open Source ◽  
Configuration Interaction ◽  
Density Functional ◽  
Collaborative Work ◽  
Second Order ◽  
Functional Theory ◽  
Code Generator ◽  
Stochastic Version ◽  
Reference Space ◽  
Full Ci

<div> <div> <div> <p> </p><div> <div> <div> <p>Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater method- ological freedoms. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. Quantum Package strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Moreover, we have been able to push up to 12 288 cores in order to test its parallel efficiency. In the present manuscript, we also introduce some key new developments: i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit, and ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost. </p> </div> </div> </div> </div> </div> </div>

Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+

1993 ◽  
Vol 58 (1) ◽  
pp. 24-28 ◽  
Author(s):  
Ladislav Češpiva ◽  
Vlasta Bonačič-Koutecký ◽  
Jaroslav Koutecký ◽  
Per Jensen ◽  
Vojtěch Hrouda ◽  
...  
Keyword(s):  
Potential Surface ◽  
Vibration Spectrum ◽  
Wave Functions ◽  
Basis Set ◽  
Morse Oscillator ◽  
Fundamental Frequencies ◽  
Rotational Wave ◽  
Rigid Molecule ◽  
Full Ci ◽  
Ci Calculations

SCF, 6C-SCF, MP4 and valence-electron full CI calculations were performed in order to determine the potential surface of Na3+. A power series in the variables yi = 1 - exp (-a∆ri), where ∆ri are bond length displacements from equilibrium, has been fitted through the surface obtained and used in a variational rotation-vibration calculations with a basis set of products of Morse-oscillator eigenfunctions and symmetric top rotational wave functions. In contrast to H3+, Na3+ behaves as a very rigid molecule and does not exhibit any anomalous anharmonicity. With our best potential surface, MP4, the predicted E' and A1' fundamental frequencies are 105.1 and 146.7 cm-1, and the harmonic E' and A1' frequencies are 106.5 and 148.3 cm-1.

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