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- W3163185989 abstract "We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the theory for the calculation of analytic second-order geometric derivatives of molecular energies and first-order geometric derivatives of electric dipole moments and dipole–dipole polarizabilities within the PE model. The derivatives are implemented using a general open-ended response theory framework, thus allowing for an extension to higher-order derivatives. The embedding-potential parameters used to describe the environment in the PE model are derived through first-principles calculations, thus allowing a wide variety of systems to be modeled, including solvents, proteins, and other large and complex molecular environments. Here, we present proof-of-principle calculations of IR and Raman spectra of acetone in different solvents. This work is an important step toward calculating accurate vibrational spectra of molecules embedded in realistic environments." @default.
- W3163185989 created "2021-05-24" @default.
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- W3163185989 date "2021-05-19" @default.
- W3163185989 modified "2023-10-16" @default.
- W3163185989 title "Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model" @default.
- W3163185989 cites W1031578623 @default.
- W3163185989 cites W1508697289 @default.
- W3163185989 cites W1525017613 @default.
- W3163185989 cites W1963785410 @default.
- W3163185989 cites W1963992780 @default.
- W3163185989 cites W1966078827 @default.
- W3163185989 cites W1975330120 @default.
- W3163185989 cites W1975845692 @default.
- W3163185989 cites W1976499671 @default.
- W3163185989 cites W1978642036 @default.
- W3163185989 cites W1981368803 @default.
- W3163185989 cites W1982356449 @default.
- W3163185989 cites W1983598802 @default.
- W3163185989 cites W1984007963 @default.
- W3163185989 cites W1996384061 @default.
- W3163185989 cites W1997151511 @default.
- W3163185989 cites W2000500972 @default.
- W3163185989 cites W2001436384 @default.
- W3163185989 cites W2002623612 @default.
- W3163185989 cites W2004303971 @default.
- W3163185989 cites W2008117787 @default.
- W3163185989 cites W2008423326 @default.
- W3163185989 cites W2014266600 @default.
- W3163185989 cites W2014593902 @default.
- W3163185989 cites W2019874670 @default.
- W3163185989 cites W2023271753 @default.
- W3163185989 cites W2025017695 @default.
- W3163185989 cites W2031249581 @default.
- W3163185989 cites W2031597111 @default.
- W3163185989 cites W2033990154 @default.
- W3163185989 cites W2035266068 @default.
- W3163185989 cites W2035687084 @default.
- W3163185989 cites W2035777347 @default.
- W3163185989 cites W2038083805 @default.
- W3163185989 cites W2038533471 @default.
- W3163185989 cites W2039142889 @default.
- W3163185989 cites W2041036061 @default.
- W3163185989 cites W2043668344 @default.
- W3163185989 cites W2045304941 @default.
- W3163185989 cites W2046412723 @default.
- W3163185989 cites W2048386702 @default.
- W3163185989 cites W2049677092 @default.
- W3163185989 cites W2053678197 @default.
- W3163185989 cites W2054704030 @default.
- W3163185989 cites W2055272594 @default.
- W3163185989 cites W2056226223 @default.
- W3163185989 cites W2056852536 @default.
- W3163185989 cites W2057477511 @default.
- W3163185989 cites W2058938611 @default.
- W3163185989 cites W2060188684 @default.
- W3163185989 cites W2064719117 @default.
- W3163185989 cites W2065587382 @default.
- W3163185989 cites W2077729746 @default.
- W3163185989 cites W2083395975 @default.
- W3163185989 cites W2083770033 @default.
- W3163185989 cites W2092235746 @default.
- W3163185989 cites W2095185324 @default.
- W3163185989 cites W2095474273 @default.
- W3163185989 cites W2096100925 @default.
- W3163185989 cites W2098506381 @default.
- W3163185989 cites W2105575714 @default.
- W3163185989 cites W2107154537 @default.
- W3163185989 cites W2110872379 @default.
- W3163185989 cites W2115878464 @default.
- W3163185989 cites W2130217414 @default.
- W3163185989 cites W2140268858 @default.
- W3163185989 cites W2143981217 @default.
- W3163185989 cites W2148284063 @default.
- W3163185989 cites W2160665666 @default.
- W3163185989 cites W2162586797 @default.
- W3163185989 cites W2164318957 @default.
- W3163185989 cites W2171268876 @default.
- W3163185989 cites W2171571841 @default.
- W3163185989 cites W2232472969 @default.
- W3163185989 cites W2287953020 @default.
- W3163185989 cites W2298838299 @default.
- W3163185989 cites W2321842368 @default.
- W3163185989 cites W2322019255 @default.
- W3163185989 cites W2322763888 @default.
- W3163185989 cites W2328220849 @default.
- W3163185989 cites W2330839737 @default.
- W3163185989 cites W2338082312 @default.
- W3163185989 cites W2460374518 @default.
- W3163185989 cites W2470344031 @default.