Loading...
Please wait, while we are loading the content...
Similar Documents
Local correlation in the virtual space in multireference singles and doubles configuration interaction
| Content Provider | Semantic Scholar |
|---|---|
| Author | Walter, Derek Venkatnathan, Arun Carter, Emily A. |
| Copyright Year | 2003 |
| Abstract | We describe a multireference configuration interaction method that takes advantage of local correlation methods in both the internal (originally occupied) and external (originally unoccupied or virtual) orbital spaces. In the internal space, implementation of local correlation is trivial and involves neglecting configurations having simultaneous excitations out of widely separated orbitals. In the external space, the method involves restricting the space of allowed correlating orbitals to those localized near the hole orbitals. Of course, this necessitates the use of localized virtual orbitals which in turn requires one to sacrifice the orthogonality of the virtual space. This complicates the formalism substantially, and we discuss the necessary changes to the traditional expressions in detail. The scaling of the method with system size, basis set size, and the average number of allowed virtual orbitals is explored. An examination of systems having up to 8 heavy atoms reveals that the computational costs ... |
| Starting Page | 8127 |
| Ending Page | 8139 |
| Page Count | 13 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.1565314 |
| Volume Number | 118 |
| Alternate Webpage(s) | http://carter.princeton.edu/files/2015/08/EAC-133.pdf |
| Alternate Webpage(s) | http://www.princeton.edu/mae/people/faculty/carter/ecdocs/EAC-133.pdf |
| Alternate Webpage(s) | https://carter.princeton.edu/files/2015/08/EAC-133.pdf |
| Alternate Webpage(s) | http://carter.princeton.edu/wp-content/uploads/sites/316/2015/08/EAC-133.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.1565314 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
