Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Manuela Merchán"'
Publikováno v:
Theoretica Chimica Acta. 88:425-435
Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set a
Publikováno v:
Chemical Physics Letters. 221:136-144
An ab initio study of the influence of electron correlation on the relative stability of the C2v and D2h ground states of porphin is presented. Multiconfigurational CASSCF and RASSCF methods, as well as single- and multi-reference CI approches, are e
Publikováno v:
Theoretica Chimica Acta. 87:387-402
The electronic spectra forcis-1,3-butadiene andcis-1,3,5-hexatriene have been studied using multiconfiguration second-order perturbation theory (CASPT2) and extended ANO basis sets. The calculations comprise all singlet valence excited states below 8
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
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The Hubbard model, which is widely used in physics but is mostly unfamiliar to chemists, provides an attractive yet simple model for chemistry beyond the self consistent field molecular orbital approximation. The Hubbard model adds an effective elect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::835dcd4459495ecda832aeb2d644af5a
http://hdl.handle.net/10261/92317
http://hdl.handle.net/10261/92317
Publikováno v:
Journal of the American Chemical Society. 115:6184-6197
The electronic spectra of the title molecules have been studied using a newly proposed quantum chemical approach for ab initio calculations of dynamic electron correlation effects in molecular systems: multiconfigurational second-order perturbation t
Publikováno v:
Chemical Physics Letters. 204:323-332
Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been check
Publikováno v:
ChemInform. 25
Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set a
Publikováno v:
Molecular Physics. 76:201-210
Restricted active space (RAS) SCF calculations have been performed on the potential curves for the X3Σ- and A3Π states of the SH+ ion and on the lifetime of the v′ = 0,1 vibrational levels of the A state. The convergence of the transition moment
Autor:
Manuela Merchán, Luis Serrano-Andrés
This chapter focuses mainly on the performance of ab initio methods for the description of spectroscopic molecular properties of compounds. Most of the quantum-chemical methods developed up to date are based on the concept of the one-electron wave fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59d3efdc2aaa85bdf7f73fcaf2bdd791
https://doi.org/10.1016/s1380-7323(05)80019-6
https://doi.org/10.1016/s1380-7323(05)80019-6
Publikováno v:
POU AMERIGO, Rosendo ; MERCHAN, Manuela ; NEBOT GIL, Ignacio ; MALMQVIST, Per-Ake ; ROOS, Björn O. The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory. En: Journal of Chemical Physics, 1994, vol. 101, no. 6
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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RODERIC. Repositorio Institucional de la Universitat de Valéncia
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The performance of multiconfigurational second order perturbation theory has been analyzed for the description of the bonding in CuH, Cu2, NiH, and Ni2. Large basis sets based on atomic natural orbitals (ANOS) were employed. The effects of enlarging
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::662c6477d34338457f87dac5fe06947a
http://hdl.handle.net/10550/18545
http://hdl.handle.net/10550/18545