Andre Severo Pereira Gomes
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Explore the profile of Andre Severo Pereira Gomes including associated specialties, affiliations and a list of published articles.
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38
Citations
116
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Recent Articles
11.
Pototschnig J, Dyall K, Visscher L, Pereira Gomes A
Phys Chem Chem Phys
. 2021 Oct;
23(39):22330-22343.
PMID: 34596656
We report an investigation of the low-lying excited states of the YbF molecule-a candidate molecule for experimental measurements of the electron electric dipole moment-with 2-component based multi-reference configuration interaction (MRCI),...
12.
Pototschnig J, Papadopoulos A, Lyakh D, Repisky M, Halbert L, Pereira Gomes A, et al.
J Chem Theory Comput
. 2021 Aug;
17(9):5509-5529.
PMID: 34370471
In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on...
13.
Halbert L, Vidal M, Shee A, Coriani S, Pereira Gomes A
J Chem Theory Comput
. 2021 May;
17(6):3583-3598.
PMID: 33944570
We report an implementation of the core-valence separation approach to the four-component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD) for the calculation of relativistic core-ionization potentials and...
14.
De Santis M, Belpassi L, Jacob C, Pereira Gomes A, Tarantelli F, Visscher L, et al.
J Chem Theory Comput
. 2020 Aug;
16(9):5695-5711.
PMID: 32786918
Frozen-density embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on electron dynamics in molecular systems. The extension of the general theory of FDE to the real-time...
15.
Saue T, Bast R, Pereira Gomes A, Jensen H, Visscher L, Aucar I, et al.
J Chem Phys
. 2020 Jun;
152(20):204104.
PMID: 32486677
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree-Fock, Kohn-Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction,...
16.
Kervazo S, Real F, Virot F, Pereira Gomes A, Vallet V
Inorg Chem
. 2019 Oct;
58(21):14507-14521.
PMID: 31609604
The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of nuclear...
17.
Bouchafra Y, Shee A, Real F, Vallet V, Pereira Gomes A
Phys Rev Lett
. 2019 Jan;
121(26):266001.
PMID: 30636145
A subsystem approach for obtaining electron binding energies in the valence region is presented and applied to the case of halide ions (X^{-},X=F-At) in water. This approach is based on...
18.
Shee A, Saue T, Visscher L, Pereira Gomes A
J Chem Phys
. 2018 Nov;
149(17):174113.
PMID: 30409011
We report in this paper an implementation of a 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential, electron affinity, and...
19.
Olejniczak M, Bast R, Pereira Gomes A
Phys Chem Chem Phys
. 2017 Mar;
19(12):8400-8415.
PMID: 28282090
We report an implementation of nuclear magnetic resonance (NMR) shielding (σ), isotope-independent indirect spin-spin coupling (K) and the magnetizability (ξ) tensors in a frozen density embedding scheme using the four-component...
20.
Boguslawski K, Real F, Tecmer P, Duperrouzel C, Pereira Gomes A, Legeza O, et al.
Phys Chem Chem Phys
. 2017 Jan;
19(6):4317-4329.
PMID: 28116368
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising from partially occupied 5f and 6d shells. Conventional multi-reference...