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- W2913332912 endingPage "805" @default.
- W2913332912 startingPage "799" @default.
- W2913332912 abstract "Alkaline earth dimers have small bond energies (less than 5 kcal/mol) that provide a difficult challenge for electronic structure calculations. They are especially challenging for Kohn-Sham density functional theory (KS-DFT) using generalized gradient approximations (GGAs) as the exchange-correlation density functional because GGAs often do not provide accurate results for weak interactions. Here we treat alkaline earth dimers from six different rows of the periodic table. We show that the dominant correlating configurations are the same in all six dimers. We also show that multiconfiguration pair-density functional theory (MC-PDFT) using a fully translated GGA as the on-top density functional not only performs much better than KS-DFT with GGAs in predicting equilibrium distances and dissociation energies but also performs better than the more computationally demanding complete active space second-order perturbation theory (CASPT2) with large basis sets and performs even better than CASPT2 with smaller basis sets." @default.
- W2913332912 created "2019-02-21" @default.
- W2913332912 creator A5021905321 @default.
- W2913332912 creator A5061717048 @default.
- W2913332912 creator A5090605458 @default.
- W2913332912 date "2019-02-04" @default.
- W2913332912 modified "2023-10-16" @default.
- W2913332912 title "Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory" @default.
- W2913332912 cites W1480320158 @default.
- W2913332912 cites W1586708757 @default.
- W2913332912 cites W185394478 @default.
- W2913332912 cites W1872708289 @default.
- W2913332912 cites W1968002165 @default.
- W2913332912 cites W1970000657 @default.
- W2913332912 cites W1975691323 @default.
- W2913332912 cites W1976863147 @default.
- W2913332912 cites W1977193204 @default.
- W2913332912 cites W1977615546 @default.
- W2913332912 cites W1981368803 @default.
- W2913332912 cites W1982595063 @default.
- W2913332912 cites W1987277953 @default.
- W2913332912 cites W1994703491 @default.
- W2913332912 cites W1996036140 @default.
- W2913332912 cites W1996322068 @default.
- W2913332912 cites W1997041494 @default.
- W2913332912 cites W1997641598 @default.
- W2913332912 cites W1999144013 @default.
- W2913332912 cites W2004283242 @default.
- W2913332912 cites W2004973224 @default.
- W2913332912 cites W2006317266 @default.
- W2913332912 cites W2006934103 @default.
- W2913332912 cites W2008063565 @default.
- W2913332912 cites W2012206713 @default.
- W2913332912 cites W2012778107 @default.
- W2913332912 cites W2017956449 @default.
- W2913332912 cites W2018099417 @default.
- W2913332912 cites W2028478087 @default.
- W2913332912 cites W2029393235 @default.
- W2913332912 cites W2030012815 @default.
- W2913332912 cites W2030232864 @default.
- W2913332912 cites W2030834958 @default.
- W2913332912 cites W2031543319 @default.
- W2913332912 cites W2034734239 @default.
- W2913332912 cites W2039191872 @default.
- W2913332912 cites W2039617249 @default.
- W2913332912 cites W2040991529 @default.
- W2913332912 cites W2041715937 @default.
- W2913332912 cites W2044940178 @default.
- W2913332912 cites W2045841820 @default.
- W2913332912 cites W2047161683 @default.
- W2913332912 cites W2047524879 @default.
- W2913332912 cites W2049893681 @default.
- W2913332912 cites W2050480585 @default.
- W2913332912 cites W2051094745 @default.
- W2913332912 cites W2052312990 @default.
- W2913332912 cites W2053066843 @default.
- W2913332912 cites W2053170527 @default.
- W2913332912 cites W2053337631 @default.
- W2913332912 cites W2057735804 @default.
- W2913332912 cites W2058363088 @default.
- W2913332912 cites W2058764863 @default.
- W2913332912 cites W2059421092 @default.
- W2913332912 cites W2061748395 @default.
- W2913332912 cites W2064577912 @default.
- W2913332912 cites W2065575371 @default.
- W2913332912 cites W2067782814 @default.
- W2913332912 cites W2069593682 @default.
- W2913332912 cites W2070045448 @default.
- W2913332912 cites W2074915796 @default.
- W2913332912 cites W2075908574 @default.
- W2913332912 cites W2076333608 @default.
- W2913332912 cites W2077925699 @default.
- W2913332912 cites W2080618037 @default.
- W2913332912 cites W2086618884 @default.
- W2913332912 cites W2092157292 @default.
- W2913332912 cites W2092930273 @default.
- W2913332912 cites W2094162629 @default.
- W2913332912 cites W2095948981 @default.
- W2913332912 cites W2097764239 @default.
- W2913332912 cites W2098847222 @default.
- W2913332912 cites W2113815841 @default.
- W2913332912 cites W2127887268 @default.
- W2913332912 cites W2133824255 @default.
- W2913332912 cites W2143255866 @default.
- W2913332912 cites W2150126440 @default.
- W2913332912 cites W2158731728 @default.
- W2913332912 cites W2167084444 @default.
- W2913332912 cites W2169262306 @default.
- W2913332912 cites W2230728100 @default.
- W2913332912 cites W2233554590 @default.
- W2913332912 cites W2264920331 @default.
- W2913332912 cites W2317482377 @default.
- W2913332912 cites W2401640061 @default.
- W2913332912 cites W2418560404 @default.
- W2913332912 cites W2467419980 @default.
- W2913332912 cites W2491137177 @default.
- W2913332912 cites W2561527643 @default.
- W2913332912 cites W2564332704 @default.