To start the year: Surface hopping with fully correlated electronic structure. We benchmarked nonadiabatic dynamics across seven method families and map how new electronic structure approaches could reshape what we simulate—and how confidently. #compchem 🧪 pubs.acs.org/doi/10.1021/...
Surface Hopping with Fully Correlated Methods
Surface hopping simulations critically depend on the accuracy and robustness of the underlying electronic structure methods. Fully correlated approaches─such as CASPT2, MRCI, L-PDFT, and MRSF-TDDFT─th...
pubs.acs.org
January 1, 2026 at 11:45 AM
To start the year: Surface hopping with fully correlated electronic structure. We benchmarked nonadiabatic dynamics across seven method families and map how new electronic structure approaches could reshape what we simulate—and how confidently. #compchem 🧪 pubs.acs.org/doi/10.1021/...
Easier than ever to simulate excited state dynamics in complex systems. ☀️
🔹 Hybrid interfaces (QM/MM, VC/MM, ML/MM, ECI, adaptive sampling)
🔹 Ab initio interfaces for TDDFT, ADC(2), CC2, RASSCF, CASPT2, MRCI, and semi-empirical methods
🔹 Hybrid interfaces (QM/MM, VC/MM, ML/MM, ECI, adaptive sampling)
🔹 Ab initio interfaces for TDDFT, ADC(2), CC2, RASSCF, CASPT2, MRCI, and semi-empirical methods
SHARC4.0 | Surface Hopping including Arbitrary Couplings created by the González group
sharc-md.org
May 26, 2025 at 11:13 PM
Easier than ever to simulate excited state dynamics in complex systems. ☀️
🔹 Hybrid interfaces (QM/MM, VC/MM, ML/MM, ECI, adaptive sampling)
🔹 Ab initio interfaces for TDDFT, ADC(2), CC2, RASSCF, CASPT2, MRCI, and semi-empirical methods
🔹 Hybrid interfaces (QM/MM, VC/MM, ML/MM, ECI, adaptive sampling)
🔹 Ab initio interfaces for TDDFT, ADC(2), CC2, RASSCF, CASPT2, MRCI, and semi-empirical methods
DIRAC26 introduces CASPT2, extended functionalities to the ExaCorr coupled cluster code and to the visualization module, new Dyall basis sets, and new one electron property operators. Check out diracprogram.org/doku.php?id=... for more details !
diracprogram.org
February 25, 2026 at 3:36 PM
DIRAC26 introduces CASPT2, extended functionalities to the ExaCorr coupled cluster code and to the visualization module, new Dyall basis sets, and new one electron property operators. Check out diracprogram.org/doku.php?id=... for more details !
An old article in Theoretical Organic Photochemistry. The multistate reaction manifold includes optimized and characterized conical intersections and intersystem crossings.
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
Impacts of hydroxylation on the photophysics of chalcones: insights into the relation between the chemical composition and the electronic structure
A combined theoretical/experimental study of the photoreactivity of two flavylium-derived chalcones, 2,4,4′-trihydroxychalcone and 2,4′-dihydroxychalcone, at the multiconfigurational wavefunction leve...
pubs.rsc.org
July 18, 2025 at 7:23 PM
An old article in Theoretical Organic Photochemistry. The multistate reaction manifold includes optimized and characterized conical intersections and intersystem crossings.
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
Acho que esse fim de ano está sendo a época onde estou tendo menos energia pra ser um adulto funcional. A única coisa que estou animado pra fazer é continuar os cálculos e finalmente publicar o artigo. O problema do CASPT2 era coomputacional do cluster. Nos pc's do laboratório ele roda normalmente.
November 17, 2024 at 4:11 PM
Acho que esse fim de ano está sendo a época onde estou tendo menos energia pra ser um adulto funcional. A única coisa que estou animado pra fazer é continuar os cálculos e finalmente publicar o artigo. O problema do CASPT2 era coomputacional do cluster. Nos pc's do laboratório ele roda normalmente.
O mistério do CASPT2 continua. Não aguento mais
October 23, 2024 at 2:07 AM
O mistério do CASPT2 continua. Não aguento mais
Acho que terminei a introdução do artigo. Falta agora os CASPT2 fazerem o favor de convergir, esta etapa está sendo muito penosa. Não sei se por problemas nos pentes de memória ou se não vai convergir com um espaço ativo tão grande (14, 14).
October 13, 2024 at 1:51 AM
Acho que terminei a introdução do artigo. Falta agora os CASPT2 fazerem o favor de convergir, esta etapa está sendo muito penosa. Não sei se por problemas nos pentes de memória ou se não vai convergir com um espaço ativo tão grande (14, 14).
The published supplementary files contain calculation parameters that could be repurposed to model other halogenated compounds' interactions with genetic material—information that blurs the line between academic research and bioweapon development protocols. pubs.rsc.org/en/cont...
Quantum mechanics/molecular mechanics studies on mechanistic photophysics of epigenetic C5-halogenated DNA nucleosides: 2′-deoxy-5-chlorocytidine and 2′-deoxy-5-bromocytidine in aqueous solution
In this work, we have employed the high-level QM(CASPT2//CASSCF)/MM method to study the photophysical mechanisms of two important metabolized DNA/RNA nucleoside byproducts, i.e., 2′-deoxy-5-chlorocytidine (5CldCyd) and 2′-deoxy-5-bromocytidine (5BrdCyd), in aqueous solution. On the basis of our optimized minimum-en
pubs.rsc.org
March 20, 2025 at 10:42 PM
The published supplementary files contain calculation parameters that could be repurposed to model other halogenated compounds' interactions with genetic material—information that blurs the line between academic research and bioweapon development protocols. pubs.rsc.org/en/cont...
ONIOM(QM/QM) data, combining multi-reference (CASPT2) and density functional theory (DFT) calculations. This approach allows us to model the recombination of hydroxyl radicals on ice surfaces with high computational efficiency and accuracy. Results. [3/8 of https://arxiv.org/abs/2503.06258v1]
March 11, 2025 at 6:25 AM
ONIOM(QM/QM) data, combining multi-reference (CASPT2) and density functional theory (DFT) calculations. This approach allows us to model the recombination of hydroxyl radicals on ice surfaces with high computational efficiency and accuracy. Results. [3/8 of https://arxiv.org/abs/2503.06258v1]
UV-photoelectron spectroscopy and MS-CASPT2/CASSCF study of the thermolysis of azidoethyl-methyl sulfide: Characterization and mechanism of the formation of S-methyl-N-sulfenylethanimine
UV-photoelectron spectroscopy and MS-CASPT2/CASSCF study of the thermolysis of azidoethyl-methyl sulfide: Characterization and mechanism of the formation of S-methyl-N-sulfenylethanimine - PubMed
The thermal decomposition of azidoethyl methyl sulfide was studied by real-time UV-photoelectron spectroscopy (UV-PES) at temperatures ranging from 773 to 1023 K. Different ionization energies were obtained...
ift.tt
May 19, 2025 at 7:36 AM
UV-photoelectron spectroscopy and MS-CASPT2/CASSCF study of the thermolysis of azidoethyl-methyl sulfide: Characterization and mechanism of the formation of S-methyl-N-sulfenylethanimine
reproduces both qualitative trends and quantitative excited-state energies, in accord with previous studies using extended multistate complete-active-space second-order perturbation theory (XMS-CASPT2). The work explores energy changes along a [5/7 of https://arxiv.org/abs/2503.17559v1]
March 25, 2025 at 6:12 AM
reproduces both qualitative trends and quantitative excited-state energies, in accord with previous studies using extended multistate complete-active-space second-order perturbation theory (XMS-CASPT2). The work explores energy changes along a [5/7 of https://arxiv.org/abs/2503.17559v1]