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
Happy to share this amazing work from Dilara @univie.ac.at, together with Dwyne Miller‘s group @utoronto.ca, just out at @angewandtechemie.bsky.social
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
Elucidating the Transition Kernel and Anharmonic Coupling in the Spin‐crossover Process of a [FeIII(qsal)2] CH3OSO3 Complex
Ultrafast broadband transient absorption spectroscopy and multireference excited-state nonadiabatic calculations in an open-shell Fe(III) complex unveil the rich electronic and vibrational dynamics d...
onlinelibrary.wiley.com
April 2, 2026 at 8:37 AM
Happy to share this amazing work from Dilara @univie.ac.at, together with Dwyne Miller‘s group @utoronto.ca, just out at @angewandtechemie.bsky.social
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
Excited to share Planck — a quantum chemistry engine built from scratch in C++23.
Link: github.com/HemanthHarid...
Supports restricted + unrestricted Hartree–Fock, with a full post-HF stack: MP2, CASSCF, and RASSCF. Complete symmetry detection + SAO generation via libmsym.
⭐ Star & reshare!
Link: github.com/HemanthHarid...
Supports restricted + unrestricted Hartree–Fock, with a full post-HF stack: MP2, CASSCF, and RASSCF. Complete symmetry detection + SAO generation via libmsym.
⭐ Star & reshare!
GitHub - HemanthHaridas/planck-refactored: Quantum chemistry program for RHF, UHF, and Kohn-Sham DFT with Obara-Saika integrals, analytic gradients, geometry optimization, vibrational analysis, multip...
Quantum chemistry program for RHF, UHF, and Kohn-Sham DFT with Obara-Saika integrals, analytic gradients, geometry optimization, vibrational analysis, multipoles, symmetry, and checkpointing. - Hem...
github.com
April 10, 2026 at 6:56 AM
Excited to share Planck — a quantum chemistry engine built from scratch in C++23.
Link: github.com/HemanthHarid...
Supports restricted + unrestricted Hartree–Fock, with a full post-HF stack: MP2, CASSCF, and RASSCF. Complete symmetry detection + SAO generation via libmsym.
⭐ Star & reshare!
Link: github.com/HemanthHarid...
Supports restricted + unrestricted Hartree–Fock, with a full post-HF stack: MP2, CASSCF, and RASSCF. Complete symmetry detection + SAO generation via libmsym.
⭐ Star & reshare!
#research #metalloporphyrins
#JosefMichl
Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins (Havlas, Michl) - @InorgChem: doi.org/10.1021/acs....
@iocbprague.bsky.social
#JosefMichl
Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins (Havlas, Michl) - @InorgChem: doi.org/10.1021/acs....
@iocbprague.bsky.social
Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins
Relativistic restricted active space (RAS) second-order multireference perturbation theory (MRPT2) methods, incorporating spin–orbit (SO) coupling perturbatively via state interaction (SO-MRPT2/RASSCF...
doi.org
June 6, 2024 at 8:31 AM
#research #metalloporphyrins
#JosefMichl
Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins (Havlas, Michl) - @InorgChem: doi.org/10.1021/acs....
@iocbprague.bsky.social
#JosefMichl
Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins (Havlas, Michl) - @InorgChem: doi.org/10.1021/acs....
@iocbprague.bsky.social