크라이스아이앤씨 쇼핑몰 [Q-CHEM 6]





	유틸리티 > 수학/화학/공학용 > Q-CHEM 6


이전상품	Q-CHEM 6	다음상품

제조회사 : Q-Chem

판매가격 : 온라인
견적 문의 (VAT 포함)

공급방식 : ESD

수량			EA

Organization Type	:
License Type	:
BrianQC module	:

License Type	Single Seat	Cluster	Unlimited
License Coverage	Single Research Group	Single Research Group	Single Research Group	Multi-Group License	Site License

Single-seat license is designed to be used on a single standalone workstation with up to 32 cores.
Cluster license is intended to be used on smaller clusters with up to 256 cores (so on a cluster with 16 cores per node, Q-Chem could be licensed on up to 16 nodes).
Unlimited license is best suited for larger computer clusters or a larger number of individual workstations.

Single Research Group: Research under the supervision of a single principal investigator
Multi-Group License: Multiple academic research groups
Site License: All research groups on a single site

Include BrianQC module for NVIDIA GPU computing
1	2	4	8	16	32	64	Unlimited
GPU	GPUs	GPUs	GPUs	GPUs	GPUs	GPUs	GPUs

Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and structure.

New Features in Q-Chem 6.4

Q-Chem 6.4 is here! Upgrade and enjoy improved performance and usability, as well as new tools for studying chemistry and spectroscopy. With these new features, you can deploy large-scale calculations and workflows, get more accurate results faster, and extend the scope of your research to include systems and research questions that were not previously accessible.

Spectroscopy modeling:
Core-valence separation (CVS) scheme for ROCIS, XCIS, and QROCIS: Calculate accurate core-level spectra of open-shell systems
Avik Ojha, John Herbert
Inner-valence projection option for EOM-IP/EE-CCSD solvers: Calculate high-lying excited/ionized states dominated by the removal of an inner-valence electron by using a CVS-like treatment.
Wojtek Skomorowski
New ΔSCF Driver: Run ΔSCF calculations easier and more quickly, with a streamlined, simple interface and new useful tools for analysis of results
Juanes Arias Martinez

Performance improvements and features for large systems:
Iterative CC-in-DFT embedding approach for property calculations
Anthuan Ferino Pérez, Thomas Jagau
A two-step Cholesky decomposition for CC/EOM-CC energy and gradient: Provides faster CD calculations, especially for gradient
Tingting Zhao, Anna Krylov
Stochastic RI-CC2 analytical gradients and derivative coupling (Additional Publication)
Chongxiao Zhao, Wenjie Dou, Chenyang Li, Joonho Lee, Qi Ou

DFT developments:
New DFT methods: B97MV-D3s(BJ), B97MV-D4, wB97MV-D4, wB97MV-D3s(BJ), wB97XV-D3s(BJ), wB97XV-D4, Pr2SCAN69-D4, Pr2SCAN50-D4, wPr2SCAN50-D4, revDOD-PBEP86-D4, revDSD-PBEP86-D4, xDSD75-PBEP86-D4, wDSD72-PBEP86-D4, B2NC-PLYP, mPW2-PLYP, mPW2NC-PLYP, SOS0-PBE0-2
Support for B97-type functionals in TAO-DFT
Shaozhi Li, Jeng-Da Chai
PBEh-3c and HF-3c Seminumerical Analytic Frequency: Provides similar accuracy and scaling to analytic Hessians. HF-3c especially is good for very efficient geometry optimizations (good accuracy for noncovalent interactions at the cost of minimal-basis Hartree-Fock). Also includes frequencies!
Avik Ojha, John Herbert
Upgrade to DFT-D4
Mixed-reference SF-DFT (MR-SF-DFT): Improves accuracy and solves the spin-contamination problem in the original SF-TD-DFT
Arnab Chakraborty, Zheng Pei, Yihan Shao, Anna Krylov

NEO developments:
NEO-CC2 method for excited states
Jonathan Fetherolf, Sharon Hammes-Schiffer
NEO-CCSD(T) and NEO-CCSDTeep,epp methods
Rowan Goudy, Sharon Hammes-Schiffer
Frozen core approximation for NEO methods
Rowan Goudy, Sharon Hammes-Schiffer
Geometry optimization with finite-difference gradients for NEO-CC
Rowan Goudy, Sharon Hammes-Schiffer

For a full list of new features and bugfixes, please review the official Q-Chem 6.4 release log here.