Matches in SemOpenAlex for { <https://semopenalex.org/work/W3080728995> ?p ?o ?g. }
- W3080728995 abstract "Abstract The KOALA program is presented, and its capabilities are discussed. KOALA is an ab initio code that uses Gaussian‐type basis sets with a focus on a treatment of wavefunction embedding methods, for which all subsystems can be relaxed with their corresponding wavefunction density. Among the key features of the program is a Davidson solver that is capable of treating, for example, both linear response for coupled‐cluster methods and density functional theory, as well as solving the Z‐vector equations for orbital‐relaxed ground‐state and excited‐state molecular properties. This solver is combined with frozen‐density embedding, which circumvents the problem of the steep scaling of conventional supermolecular correlation methods, enabling the computation of anisotropic environment effects without using semiempirical methods. A brief theoretical overview is given, and case studies for which the program could be used are discussed, as well as the efficiency for systems containing a total of hundreds of atoms, which can be divided into smaller subsystems." @default.
- W3080728995 created "2020-09-01" @default.
- W3080728995 creator A5007692394 @default.
- W3080728995 date "2020-08-25" @default.
- W3080728995 modified "2023-10-18" @default.
- W3080728995 title "The <scp>KOALA</scp> program: Wavefunction frozen‐density embedding" @default.
- W3080728995 cites W1002577204 @default.
- W3080728995 cites W144726639 @default.
- W3080728995 cites W1534726296 @default.
- W3080728995 cites W1554563779 @default.
- W3080728995 cites W1764014334 @default.
- W3080728995 cites W1813497934 @default.
- W3080728995 cites W1885146464 @default.
- W3080728995 cites W1964616255 @default.
- W3080728995 cites W1964929368 @default.
- W3080728995 cites W1965616406 @default.
- W3080728995 cites W1965693488 @default.
- W3080728995 cites W1966159471 @default.
- W3080728995 cites W1966633283 @default.
- W3080728995 cites W1967797015 @default.
- W3080728995 cites W1970462858 @default.
- W3080728995 cites W1971573975 @default.
- W3080728995 cites W1975155744 @default.
- W3080728995 cites W1975337246 @default.
- W3080728995 cites W1975368725 @default.
- W3080728995 cites W1975968626 @default.
- W3080728995 cites W1979662443 @default.
- W3080728995 cites W1981172104 @default.
- W3080728995 cites W1981607663 @default.
- W3080728995 cites W1986474391 @default.
- W3080728995 cites W1990345925 @default.
- W3080728995 cites W1995497075 @default.
- W3080728995 cites W1995830592 @default.
- W3080728995 cites W1997277786 @default.
- W3080728995 cites W1998399936 @default.
- W3080728995 cites W1998613997 @default.
- W3080728995 cites W1998959663 @default.
- W3080728995 cites W1999351161 @default.
- W3080728995 cites W1999797546 @default.
- W3080728995 cites W2001750560 @default.
- W3080728995 cites W2002299165 @default.
- W3080728995 cites W2004182761 @default.
- W3080728995 cites W2005220728 @default.
- W3080728995 cites W2006672822 @default.
- W3080728995 cites W2009596258 @default.
- W3080728995 cites W2010694965 @default.
- W3080728995 cites W2014894160 @default.
- W3080728995 cites W2015195977 @default.
- W3080728995 cites W2016800344 @default.
- W3080728995 cites W2018822344 @default.
- W3080728995 cites W2020040629 @default.
- W3080728995 cites W2022495401 @default.
- W3080728995 cites W2025158009 @default.
- W3080728995 cites W2028022118 @default.
- W3080728995 cites W2028302592 @default.
- W3080728995 cites W2029228724 @default.
- W3080728995 cites W2029449853 @default.
- W3080728995 cites W2031895506 @default.
- W3080728995 cites W2032719166 @default.
- W3080728995 cites W2035942888 @default.
- W3080728995 cites W2037210960 @default.
- W3080728995 cites W2037768897 @default.
- W3080728995 cites W2038083805 @default.
- W3080728995 cites W2038305447 @default.
- W3080728995 cites W2039574885 @default.
- W3080728995 cites W2040756423 @default.
- W3080728995 cites W2041048247 @default.
- W3080728995 cites W2041654606 @default.
- W3080728995 cites W2044940178 @default.
- W3080728995 cites W2045316267 @default.
- W3080728995 cites W2045371864 @default.
- W3080728995 cites W2045815313 @default.
- W3080728995 cites W2046412723 @default.
- W3080728995 cites W2047072197 @default.
- W3080728995 cites W2048738129 @default.
- W3080728995 cites W2051243493 @default.
- W3080728995 cites W2053337631 @default.
- W3080728995 cites W2053678197 @default.
- W3080728995 cites W2055230539 @default.
- W3080728995 cites W2056361814 @default.
- W3080728995 cites W2056967289 @default.
- W3080728995 cites W2057673394 @default.
- W3080728995 cites W2058210956 @default.
- W3080728995 cites W2059159696 @default.
- W3080728995 cites W2062185685 @default.
- W3080728995 cites W2063803798 @default.
- W3080728995 cites W2063821149 @default.
- W3080728995 cites W2064798852 @default.
- W3080728995 cites W2067431609 @default.
- W3080728995 cites W2068320807 @default.
- W3080728995 cites W2069572183 @default.
- W3080728995 cites W2075486066 @default.
- W3080728995 cites W2076770430 @default.
- W3080728995 cites W2078137798 @default.
- W3080728995 cites W2078146328 @default.
- W3080728995 cites W2078511427 @default.
- W3080728995 cites W2079202877 @default.
- W3080728995 cites W2079935930 @default.
- W3080728995 cites W2082052928 @default.
- W3080728995 cites W2082691688 @default.