Sökning: onr:"swepub:oai:DiVA.org:kth-198835" > Generalized integra...
Fältnamn | Indikatorer | Metadata |
---|---|---|
000 | 01964naa a2200361 4500 | |
001 | oai:DiVA.org:kth-198835 | |
003 | SwePub | |
008 | 161221s1998 | |||||||||||000 ||eng| | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1988352 URI |
024 | 7 | a https://doi.org/10.1063/1.4762372 DOI |
040 | a (SwePub)kth | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Ruud, K.4 aut |
245 | 1 0 | a Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules |
264 | 1 | b AIP Publishing,c 1998 |
338 | a print2 rdacarrier | |
500 | a QC 20161222 | |
520 | a We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications. | |
650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
700 | 1 | a Jonsson, D.4 aut |
700 | 1 | a Norman, P.4 aut |
700 | 1 | a Ågren, H.4 aut |
700 | 1 | a Saue, T.4 aut |
700 | 1 | a Jensen, H.J.Aa.4 aut |
700 | 1 | a Dahle, P.4 aut |
700 | 1 | a Helgaker, T.4 aut |
773 | 0 | t Journal of Chemical Physicsd : AIP Publishingg 108:19, s. 7973-7979q 108:19<7973-7979x 0021-9606x 1089-7690 |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-198835 |
856 | 4 8 | u https://doi.org/10.1063/1.476237 |
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