Q-Chem

Q-Chem provides a comprehensive ab initio quantum chemistry program, allowing scientists worldwide to solve computational problems quickly and accurately.

[Q-Chem @QChemSoftware]

Q-Chem 7 is here! Read about the latest features, including new DFT functionals, numerical sparsity speedups, faster NMR, MRSF-TDDF, and more: https://t.co/eD8aArkboF
Request a free, month-long demo of Q-Chem and QC-PBC, free of charge: https://t.co/qkB9eRD0wW
#compchem

[Q-Chem @QChemSoftware]

Explore the mystery of life's molecular chirality and how recent research using Q-Chem reveals a possible quantum-mechanical explanation for its origins. https://t.co/pfMJqCZx1L

[Q-Chem @QChemSoftware]

Learn more about Q-Chem's periodic boundary conditions code by watching Joonho Lee's recent webinar about QCPBC, now available on YouTube: https://t.co/sfExZO2AHm

[Q-Chem @QChemSoftware]

Find out more about QC-PBC, our new GPW-based package for modeling materials, at this week's webinar by Joonho Lee.

Register here: https://t.co/hUjZR7Dp6m

[Q-Chem @QChemSoftware]

In this recent paper, authors study the effect of pendant anionic substituents on the redox properties of ruthenium catalysts for water oxidation. They use Q-Chem's DFT and analyze geometries and charge/spin population data using IQmol. https://t.co/PQjmkZoWQT

[Q-Chem @QChemSoftware]

Correction: The caption indicates that AVIXIO was the largest benchmarked in the preprint, when in fact it was just the largest within the large-systems testbed. (The largest system tested in the preprint overall was AVIXIO1, with 8,792 basis functions!)

[Q-Chem @QChemSoftware]

New preprint: Spin-unrestricted linear-scaling double-hybrid #DFT! Here, authors generalize their earlier linear-scaling MP2 implementation to the spin-unrestricted case, enabling asymptotically linear-scaling DH-DFT for open shell and reactive molecules. https://t.co/fZMB0QKKWr

[Q-Chem @QChemSoftware]

In this recent preprint, authors use Q-Chem's CCSD and ezFCF to help explain their experimentally-observed high-resolution photoelectron spectra for excited TiO2 anions. https://t.co/5ec0cuWB0P

Try spectroscopy features in Q-Chem 7: https://t.co/qkB9eRD0wW

[Q-Chem @QChemSoftware]

DFT/XCIS for valence and core-level spectroscopy has been extended to open shell molecules! In this new preprint, developers discuss their new implementation and use it to model spectra of several systems: https://t.co/odVqwcrl1W

Try XCIS-CVS in Q-Chem: https://t.co/qkB9eRD0wW

[Q-Chem @QChemSoftware]

Don't forget: The new COACH #DFT functional is now available in Q-Chem 7! COACH is a new range-separated hybrid (RSH) meta-GGA functional that strikes a balance between simplicity, accuracy, and transferability. https://t.co/xMr45bjbiH

Try it in Q-Chem 7: https://t.co/qkB9eRD0wW

[Q-Chem @QChemSoftware]

Researchers recently used wavenumber power scaling to derive scaling factors for fundamental harmonic vibrational frequencies and thermodynamic corrections. They used Q-Chem to obtain geometries and frequencies with MP2, CCSD, and >40 DFT functionals. https://t.co/bQK4rhvRI4

[Q-Chem @QChemSoftware]

New in Q-Chem 7: ECD with TDDFT! ECD enables studies of chiral molecules; Q-Chem's EOM-CC ECD can provide high-level benchmarks for medium-sized systems, while the new TDDFT implementation extends this capability to large systems.

Try it in Q-Chem 7: https://t.co/qkB9eRD0wW

[Q-Chem @QChemSoftware]

In this recent paper, authors study the low-lying ππ* excited states in five-membered ring heterocycles, using both VB and MO theory and leveraging Q-Chem's ADC(1), ADC(2), ADC(3), and TDDFT capabilities. https://t.co/K6iQeZiSiH

Try Q-Chem 7: https://t.co/DKMgNYqOMT

[Q-Chem @QChemSoftware]

In this new paper, authors use a combined experimental and theoretical approach to study the structure and temperature of glycerol aerosols. They use Q-Chem to model the X-ray absorption spectra with EA-TDDFT. https://t.co/QTnxqDDH8n

Try Q-Chem 7 today: https://t.co/qkB9eRD0wW

[Q-Chem @QChemSoftware]

Did you miss last week's webinar on M-Chem, our new biomolecular modeling package? Not to worry; the recording has now been posted on our YouTube channel. Watch it here: https://t.co/F6x0ivJt6r

[Q-Chem @QChemSoftware]

Check out this recent preprint, which uses the new #MP2 #EDA in Q-Chem 7 to characterize a variety of hydrogen, halogen, and tetrel bonds. https://t.co/GD1IT6hN07

Try correlated wavefunction EDA in Q-Chem 7: https://t.co/qkB9eRD0wW

[Q-Chem @QChemSoftware]

Don't forget about our upcoming webinar on M-Chem! Learn about the exciting developments in our new biomolecular modeling package: https://t.co/LVluJwtlha

Want a preview? Read the M-Chem paper: https://t.co/0MRUSrHWzf

[Q-Chem @QChemSoftware]

Join us this Thursday at 11AM PDT for a webinar from developer Jagna Witek on M-Chem: Q-Chem's new module for biomolecular modeling! https://t.co/LVluJwtlha

[Q-Chem @QChemSoftware]

Can #AI be used to model X-ray spectra? In this preprint, researchers at LBNL present an agentic AI framework for automated first-principles X-ray spectroscopy modeling, using Q-Chem's ∆SCF as the molecular component for their back-end. https://t.co/niZxESW0fh

[Q-Chem @QChemSoftware]

Q-Chem 7 features new super-fast #NMR code! It's up to 150x faster than previous versions when run in parallel, and includes #OpenMP and #MPI parallelization for vastly improved performance. Request a free trial of Q-Chem 7 to try it yourself: https://t.co/DKMgNYqOMT

[Q-Chem @QChemSoftware]

In this recent preprint, authors probe the effects of pressure and solvation in intermolecular charge-transfer excitations using TD-DFT and ALMO-SGM in Q-Chem. #compchem #TDDFT

Read the paper: https://t.co/JYs2qW1cAw
Try Q-Chem today: https://t.co/DKMgNYqOMT