24小时热门版块排行榜

返回列表

tiechong

金虫 (著名写手)

应助: 9 (幼儿园)
金币: 493.7
散金: 321
红花: 3
帖子: 1094
在线: 391.7小时
虫号: 793352
注册: 2009-06-13
专业: 无机药物化学
管辖: 量子化学

[交流] 【分享】Turbomole的可视化软件TmoleX 已有1人参与

COSMOlogic provides a graphical user interface for TURBOMOLE, TmoleX 3.0, as a cost-free add on for the Windows, Linux and MacOS X version of TURBOMOLE 6.2.

http://onlinelibrary.wiley.com/doi/10.1002/jcc.21576/abstract

http://www.cosmologic.de/index.php?cosId=3015&crId=3

TmoleX features:
•Import and export of coordinates from/to different formats like xyz, cosmo, sdf, ml2, car, arc,
•Graphical visualization of molecular structure, including movies of gradients and vibrational frequencies,
•Choice of all basis sets that come with Turbomole,
•Generation of molecular orbitals and automatic occupation,
•Running Turbomole jobs out of TmoleX on your local machine and on remote Linux systems,
•Viewing results from Turbomole jobs,
•Supported Methods: Hartree-Fock, DFT, MP2, TDDFT, DFT+D, SCS-MP2, and CC2
•RI for DFT, MP2 and CC2 calculations with automatic assignment of auxiliary basis sets,
•ground and excited state single-point calculations and geometry optimizations,
•running vibrational frequency, NMR shielding and UV/VIS spectra calculations.
•Start jobs on remote Linux/Unix machines directly from TmoleX, also from your Windows or MacOS X desktops,
•Job templates as a shortcut to generate default input and job types,
•Constrained geometry optimizations, including the option to scan along a fixed internal coordinate,
•OpenGL viewer with some builder functionalities,

回复此楼