Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Marvin H. Lechner"'
Publikováno v:
Molecular Physics. 119
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9cc0fcf56da8a72cbd18d6bd84f58d5c
https://doi.org/10.1080/00268976.2021.1965235
https://doi.org/10.1080/00268976.2021.1965235
We introduce a variant of the multireference equation-of-motion coupled-cluster (MR-EOMCC) method where the amplitudes used for the similarity transformations are estimated from perturbation theory. Consequently, the new variant retains the many-body
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6d831b4bb3c760dab84309a2b8a91c2
Autor:
Alexander G. Heide, Asem Alenaizan, Andrew M. James, Rollin A. King, Boyi Zhang, Adam S. Abbott, Tianyuan Zhang, Leonardo dos Anjos Cunha, Daniel G. A. Smith, Henry F. Schaefer, Lori A. Burns, Eric J. Berquist, Konrad Patkowski, A. Eugene DePrince, Ashutosh Kumar, Daniel Neuhauser, C. David Sherrill, Dominic A. Sirianni, Andrew C. Simmonett, Francesco A. Evangelista, Justin M. Turney, Marvin H. Lechner, Tyler Y. Takeshita, Daniel R. Nascimento, T. Daniel Crawford, Jeffrey B. Schriber, Jonathan M. Waldrop
Publikováno v:
Journal of chemical theory and computation. 14(7)
Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d463d7034fb2c08bd7da5748fa7d001
https://pubmed.ncbi.nlm.nih.gov/29771539
https://pubmed.ncbi.nlm.nih.gov/29771539
Autor:
Ashutosh Kumar, Boyi Zhang, Adam S. Abbott, Alexander G. Heide, Daniel R. Nascimento, Marvin H. Lechner, Rollin A. King, T. Daniel Crawford, Lori A. Burns, Justin M. Turney, Andrew C. Simmonett, Dominic A. Sirianni, Andrew M. James, Tianyuan Zhang, C. David Sherrill, Konrad Patkowski, Leonardo dos Anjos Cunha, Francesco A. Evangelista, Eric J. Berquist, A. Eugene DePrince, Daniel G. A. Smith, Henry F. Schaefer, Jeffrey B. Schriber
Psi4NumPy demonstrates the use of efficient computational kernels from the open- source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59ccdaaaf23c1c35f1b0e8decc44d405
https://doi.org/10.26434/chemrxiv.5746059.v1
https://doi.org/10.26434/chemrxiv.5746059.v1