Q-Chem 6.3版最新更新-从头计算(ab initio)的量子化学软件包-上海卡贝信息技术有限公司

Q-Chem 6.3 现已推出！立即升级，享受改进的性能和可用性，以及用于研究化学和光谱学的新工具。借助这些新功能，您可以部署大规模计算和工作流程，更快地获得更准确的结果，并扩展您的研究范围，以包括以前无法访问的系统和研究问题。

我们最新版本的新功能包括新的分析工具、开壳物质和高精度计算的新方法，以及性能增强。查看下面的突出功能列表，以及开发人员提供的相关研究出版物的链接。申请免费演示，亲自尝试这些功能！

DFT 性能增强：在已经非常快的密度拟合近似中，中大型 DFT 能量和力计算的性能得到了显著提高。在 B3LYP/def2-TZVP 理论水平（2485 个基函数）和 rijk-def2-TZVP 辅助基（6680 个基函数）中，半胱氨酸 11-mer 的示例时序显示，相对于 Q-Chem 6.2.2，在 16 个内核上加速了 23%。
稳健的 SCF：Q-Chem 先进的新型多级“稳健 SCF”程序提供了明显更稳健的 SCF 收敛性，包括自动检测和纠正初期 SCF 发散以及在 DIIS 失败的情况下进行算法切换。这种黑盒方法在大数据应用程序中很有价值，并将有助于处理难以收敛的情况。
用于有限差分和多体展开计算的 MPI 并行化
新型光谱学工具：
- Automated Coulomb wave calculations of Auger decay rates within Feshbach-Fano framework
  Saikat Roi and Wojciech Skomorowski
- Auger Channel Projection EOMIP-CCSD with frozen core and open shell references
  Robin Moorby, Florian Matz, Thomas-C. Jagau
- EOM-(EE/SF)-CCSD dynamic polarizability for imaginary frequencies
  Kaushik Nanda
用于开壳物质和共振的新工具：
- SOC using EOM-DEA and EOM-DIP wave functions
  Tingting Zhao, Sai Kotaru, Sahil Gulania, Pavel Pokhilko, Anna Krylov
- EOM-DIP/DEA-CCSD gradients
  Tingting Zhao, Anna Krylov
- Complex-valued RI-EOM-CCSD
  Simen Camps, Cansu Utku, Thomas Jagau
提高精度的多体方法的进步：
- Implementation of EOM-CCSDT for high accuracy for EE, SF, IP, EA, DIP and DEA
  Manisha and Prashant Uday Manohar
- CC2 with size-consistent Brillouin-Wigner Partitioning
  Linus Dittmer, Nikolay V. Tkachenko, Martin Head-Gordon
新颖的分析工具：
- Broken bond orbitals (BBOs): Provides a useful EDA framework to study the key mechanisms at play during bond formation.
  Alistair J. Sterling, D. S. Levine, A. Aldossary, M. Head-Gordon
- Charge-transfer metrics for TDDFT: Q-Chem’s libwfa tools measure electron–hole separation and exciton size using proper expectation values, whereas popular measures of CT character implemented in other codes do not respect orbital invariance and sometimes afford unphysical predictions.
  John Herbert
- ALMO(MSDFT) diabatic coupling calculation involving ∆SCF excited states
  Yuezhi Mao
在标准和不寻常状态下研究化学的工具：
- New mechanochemical pressure model using PV term energy correction
  Felix Zeller
- New constraints for geometry optimizations and PES scans: Constraints now include torsional and flat-bottom potential restraints for geometry optimization, as well as bond stretch, r12pr34, angle, 1 to midpoint of 2 atoms, 1 to COM, and dihedral restraints for PES.
  Chance W. Lander, Yihan Shao

包含同质和异构环境影响的工具：
- Heterogeneous PCM: DFT calculations on cluster models of proteins are a popular way to explore enzymatic mechanisms, but gas-phase boundary conditions are unrealistic. The “HetPCM” model allows parts of the “QM cluster” protein models to be solvent-exposed (dielectric constraint ε = 78) while other parts are buried in hydrophobic regions (ε ≈ 4).
  John Herbert
- Semi-numerical frequency support for the SMD model: DFT frequency calculations using the SMD solvation model can now be performed at the cost of analytic (rather than finite-difference) frequencies, enabling calculations on medium and large systems.
  John Herbert
- Density matrix-based and energy-based generalized many-body expansion (GMBE): Density-matrix-based fragmentation schemes can reduce the cost of SCF calculations by an order of magnitude without loss of accuracy in appropriate systems. Unlike some fragmentation methods that require small basis sets, GMBE-DM can be used with high-quality basis sets.
  Jake A. Tan, Francisco Ballesteros, Ka Un Lao
掺入量子核效应的方法进展（NEO suite）：
- NEO PCM analytic Hessian for solution phase frequency and normal mode analysis
  Mathew Chow, Sharon Hammes-Schiffer
- Support for exchange-correlation functionals with additional dispersion correction baked-in (i.e., wB97X-D, wB97X-D3, B3LYP-D3(BJ), etc.) for NEO methods
  Mathew Chow, Sharon Hammes-Schiffer
- Improved performance by adding simultaneous GDM optimization, improved initial guess (nuclear SCF), and an extension of simultaneous DIIS and GDM optimization to treat an arbitrary number of quantum protons
  Mathew Chow, Sharon Hammes-Schiffer

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