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| Description
| - Popisujeme teorii a pilotní implementaci analytického gradientu multireferenční Brillouinovy-Wignerovy metody vázaných klastrů (BWCC)a stavově univerzální multireferenční metody vázaných klastrů (SUCC). Analytický gradient byl odvozen pro tři případy: (i) metoda BWCC bez korekce size-extenzivity, (ii) metoda BWCC s interativní korekcí size-extensivity a (iii) size-extensivní SUCC metoda. Pilotní implementace je založena na rozvoji do báze úplné konfiguračn interakce a ačkoliv jsou výsledné rovnice obecné, jsme zatím omezování na mono a biexcitace. Rovnice pro BWCC metody navíc neobsahují žádné členy explicitně spřahující amplitudy od různých referenčních konfigurací a lze je proto efektivně implementovat. Analytické gradienty byly porovnány s numerickými při testech molekuly CH2 a byly jimi též zoptimalizována geometrie molekul CH2 a SiH2. (cs)
- We present the analytic gradient theory and its pilot implementation for the multireference Brillouin-Wigner coupled cluster (BWCC) method and for the state-universal multireference coupled cluster method. The analytic gradient has been derived for three cases: (i) BWCC method without a size-extensivity correction, (ii) BWCC method with the iterative size-extensivity correction, and (iii) for the rigorously size-extensive state-universal method. The pilot implementation is based on full-configuration interaction expansions and is presently limited to single and double excitation levels; however, the resulting equations are general. For BWCC methods, they also do not contain terms explicitly mixing amplitudes of different reference configurations and can thus be implemented in an efficient way. The analytic gradients have been verified with respect to numerically computed ones on the example of CH2 molecule, and geometry optimizations of CH2 and SiH2 have been carried out.
- We present the analytic gradient theory and its pilot implementation for the multireference Brillouin-Wigner coupled cluster (BWCC) method and for the state-universal multireference coupled cluster method. The analytic gradient has been derived for three cases: (i) BWCC method without a size-extensivity correction, (ii) BWCC method with the iterative size-extensivity correction, and (iii) for the rigorously size-extensive state-universal method. The pilot implementation is based on full-configuration interaction expansions and is presently limited to single and double excitation levels; however, the resulting equations are general. For BWCC methods, they also do not contain terms explicitly mixing amplitudes of different reference configurations and can thus be implemented in an efficient way. The analytic gradients have been verified with respect to numerically computed ones on the example of CH2 molecule, and geometry optimizations of CH2 and SiH2 have been carried out. (en)
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| Title
| - Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method
- Analytický gradient multireferenční Brillouinovy-Wignerovy metody vázaných klastrů a stavově univerzální multireferenční metody vázaných klastrů (cs)
- Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method (en)
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| skos:prefLabel
| - Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method
- Analytický gradient multireferenční Brillouinovy-Wignerovy metody vázaných klastrů a stavově univerzální multireferenční metody vázaných klastrů (cs)
- Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method (en)
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| skos:notation
| - RIV/61388955:_____/07:00093025!RIV08-AV0-61388955
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(GA203/04/0425), Z(AV0Z40400503)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/07:00093025
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - general model space; configuration interaction models; singlet-triplet separation (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of Chemical Physics
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Pittner, Jiří
- Šmydke, Jan
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| is http://linked.open...avai/riv/vysledek
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