Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Murco N. Ringnalda"'
Publikováno v:
The Journal of Chemical Physics. 112:10131-10141
Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head–Gordan J-engine analytic integral evaluation. The det
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22f83a65baf6d6f793960282880edbc8
https://doi.org/10.1063/1.481704
https://doi.org/10.1063/1.481704
Autor:
W. Thomas Pollard, Murco N. Ringnalda, and Barry D. Dunietz, Michael D. Beachy, Robert B. Murphy, Yixiang Cao, Richard A. Friesner
Publikováno v:
The Journal of Physical Chemistry A. 103:1913-1928
We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods: density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb4ef465a07309b7f75c32b1a31193dc
https://doi.org/10.1021/jp9825157
https://doi.org/10.1021/jp9825157
Publikováno v:
Chemical Physics Letters. 257:224-228
Polyacetylene (PA) polymers −(−CHCH−)N− lead to large second hyperpolarizabilities (γ) that increase with N. For small N the increase is quite rapid, eventually saturating (becoming linear in N) for N ⩾ Nsatγ. Both experimental and the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5bdbc847e7ae0182a0336795197920b4
https://doi.org/10.1016/0009-2614(96)00458-7
https://doi.org/10.1016/0009-2614(96)00458-7
Autor:
Bryan Marten, Kyungsun Kim, Christian Cortis, Richard A. Friesner, Robert B. Murphy, Murco N. Ringnalda, Doree Sitkoff, Barry Honig
Publikováno v:
The Journal of Physical Chemistry. 100:11775-11788
We present self-consistent reaction field (SCRF) calculations, utilizing correlated ab initio quantum mechanics, of aqueous solvation free energies for a large data base of molecular solutes. We identify a subset of chemical functional groups for whi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::608cbacd1b4ced495e031f4d2fe89190
https://doi.org/10.1021/jp953087x
https://doi.org/10.1021/jp953087x
Autor:
Yixiang Cao, Bryan Marten, Murco N. Ringnalda, Richard A. Friesner, William A. Goddard, Daqi Lu
Publikováno v:
Chemical Physics Letters. 242:543-547
Recently significant advances have been made in engineering push-pull organic chromophores to have very large hyperpolarizabilities ( β ), leading to materials with μβ as high as 15000 X 10−48 esu. Such developments have been slow and costy beca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07b1eb958f857fcf600d27667badb7f8
https://doi.org/10.1016/0009-2614(95)00793-4
https://doi.org/10.1016/0009-2614(95)00793-4
Publikováno v:
The Journal of Chemical Physics. 103:1481-1490
We have developed an algorithm based upon pseudospectral ab initio electronic structure methods for evaluating correlation energies via the localized Mo/ller–Plesset methodology of Pulay and Saebo. Even for small molecules (∼20 atoms) CPU times a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::705a4fd235cd98f20fd60c6dfc7b7575
https://doi.org/10.1063/1.469769
https://doi.org/10.1063/1.469769
Autor:
Anthony Nicholls, Doree Sitkoff, Murco N. Ringnalda, Robert B. Murphy, David J. Tannor, Bryan Marten, William A. Goddard, Richard A. Friesner, Barry Honig
Publikováno v:
Journal of the American Chemical Society. 116:11875-11882
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e23f0d668a4f7a0afbf9c95a1aec31ca
https://doi.org/10.1021/ja00105a030
https://doi.org/10.1021/ja00105a030
Publikováno v:
The Journal of Chemical Physics. 101:2986-2994
A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown to allow for unprecedented multic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::046b755efa729ca0b3fac08211a96ef3
https://doi.org/10.1063/1.467611
https://doi.org/10.1063/1.467611
Autor:
Murco N. Ringnalda, Jean-Marc Langlois, Richard A. Friesner, Richard P. Muller, William A. Goddard
Publikováno v:
The Journal of Chemical Physics. 100:1226-1235
We present a greatly improved method for converging generalized valence bond (GVB) self‐consistent wave functions. This method starts with the direct inversion in the interative subspace (DIIS) ideas of Pulay. Previously implemented DIIS methods we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::58a7e343202f72216f9b6230cddfc0f8
https://doi.org/10.1063/1.466653
https://doi.org/10.1063/1.466653
Publikováno v:
The Journal of Chemical Physics. 94:8152-8157
Techniques for the calculation of analytic first derivatives of the Hartree–Fock energy are reported, within the context of the pseudospectral ab initio method. Using these gradients, geometry optimization is carried out on several molecules at the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80ce4a850defe4e51881ecfa2fd2c9e7
https://doi.org/10.1063/1.460097
https://doi.org/10.1063/1.460097