E-LIB Suche - Ergebnisse für: Scemama, Anthony

1

Stochastically accelerated perturbative triples correction ..:

Damour, Yann ; Gallo, Alejandro ; Scemama, Anthony
The Journal of Chemical Physics. 161 (2024) 3 - p. , 2024

Link: https://doi.org/10.1063/..

2

Exploring the role of mean‐field potentials and short‐range..:

Scemama, Anthony ; Savin, Andreas
Journal of Computational Chemistry. 45 (2024) 24 - p. 2091-2097 , 2024

Link: https://doi.org/10.1002/..

3

State-Specific Coupled-Cluster Methods for Excited States:

Damour, Yann ; Scemama, Anthony ; Jacquemin, Denis..
Journal of Chemical Theory and Computation. 20 (2024) 10 - p. 4129-4145 , 2024

Link: https://doi.org/10.1021/..

4

Modified Expression for the Hamiltonian Expectation Value E..:

Scemama, Anthony ; Savin, Andreas
The Journal of Physical Chemistry A. 128 (2024) 24 - p. 4923-4935 , 2024

Link: https://doi.org/10.1021/..

5

Transcorrelated selected configuration interaction in a bi-..:

Ammar, Abdallah ; Scemama, Anthony ; Giner, Emmanuel
The Journal of Chemical Physics. 159 (2023) 11 - p. , 2023

Link: https://doi.org/10.1063/..

6

TREXIO: A file format and library for quantum chemistry:

Posenitskiy, Evgeny ; Chilkuri, Vijay Gopal ; Ammar, Abdallah...
The Journal of Chemical Physics. 158 (2023) 17 - p. , 2023

Link: https://doi.org/10.1063/..

7

Biorthonormal Orbital Optimization with a Cheap Core-Electr..:

Ammar, Abdallah ; Scemama, Anthony ; Giner, Emmanuel
Journal of Chemical Theory and Computation. , 2023

Link: https://doi.org/10.1021/..

8

Ground- and Excited-State Dipole Moments and Oscillator Str..:

Damour, Yann ; Quintero-Monsebaiz, Raúl ; Caffarel, Michel...
Journal of Chemical Theory and Computation. 19 (2022) 1 - p. 221-234 , 2022

Link: https://doi.org/10.1021/..

9

Optimization of Large Determinant Expansions in Quantum Mon..:

Ammar, Abdallah ; Giner, Emmanuel ; Scemama, Anthony
Journal of Chemical Theory and Computation. 18 (2022) 9 - p. 5325-5336 , 2022

Link: https://doi.org/10.1021/..

10

Double Excitation Energies from Quantum Monte Carlo Using S..:

Shepard, Stuart ; Panadés-Barrueta, Ramón L. ; Moroni, Saverio..
Journal of Chemical Theory and Computation. 18 (2022) 11 - p. 6722-6731 , 2022

Link: https://doi.org/10.1021/..

11

Reference Energies for Cyclobutadiene: Automerization and E..:

Monino, Enzo ; Boggio-Pasqua, Martial ; Scemama, Anthony..
The Journal of Physical Chemistry A. 126 (2022) 28 - p. 4664-4679 , 2022

Link: https://doi.org/10.1021/..

12

Extension of selected configuration interaction for transco..:

Ammar, Abdallah ; Scemama, Anthony ; Giner, Emmanuel
The Journal of Chemical Physics. 157 (2022) 13 - p. , 2022

Link: https://doi.org/10.1063/..

13

Reference Excitation Energies of Increasingly Large Molecul..:

Cuzzocrea, Alice ; Moroni, Saverio ; Scemama, Anthony.
Journal of Chemical Theory and Computation. 18 (2022) 2 - p. 1089-1095 , 2022

Link: https://doi.org/10.1021/..

14

A quantum Monte Carlo study of systems with effective core ..:

Zhou, Haihan ; Scemama, Anthony ; Wang, Guangming...
Chemical Physics. 554 (2022) - p. 111402 , 2022

Link: https://doi.org/10.1016/..

15

The effect of uncertainty on building blocks in molecules:

Scemama, Anthony ; Savin, Andreas
The Journal of Chemical Physics. 156 (2022) 23 - p. , 2022

Link: https://doi.org/10.1063/..