| 查看: 4075 | 回复: 12 | ||
| 【奖励】 本帖被评价2次，作者CKX增加金币 1.4 个 | ||
[资源]
免费专业量子化学软件TURBOMOLE
|
||
|
http://www.turbomole.com/ TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe. Until 2007 the main development of the program was conducted by students and postdoctoral researches in the group of Ahlrichs, who usually changed their field of work after leaving the group. Therefore, the code was well localized at and, consequently, owned by the University of Karlsruhe. However, in the last years the situation has changed. Reinhart Ahlrichs is retired now and several people, who started their work with TURBOMOLE in Karlsruhe, still make significant contributions and feel responsible for the program, but do no longer reside in Karlsruhe. It was thus necessary to arrange the development of TURBOMOLE in a different manner, namely as a company. In 2007, the TURBOMOLE GmbH (Ltd) was founded by the main developers of the program: R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka and F. Weigend. The company took over the responsibility for the coordination of the scientific development of the program, to which it holds all copy and intellectual property rights. TURBOMOLE Version 6.3 New features: •parallel SMP version for ◦2nd analytic derivatives (aoforce) ◦TDDFT excited state energies and gradients (escf and egrad) ◦CCSD and CCSD(T) (ricc2) •symmetry in CCSD and CCSD(T) for D2h and its subgroups (ricc2) •vibrational frequency calculations are now restartable (aoforce) •TDDFT vertical excitation energies with full COSMO solvation treatment (escf) •first-order nonadiabatic couplings (TDDFT and TDHF) •CCSD(F12*) as a more cost-efficient alternative to CCSD(F12) •two-component MP2-F12 energy calculations for spin-orbit coupling (module ricc2) •property-optimized Gaussian basis sets ◦addition of diffuse functions to the Karlsruhe basis sets: def2-SVPD, def2-TZVPD, def2-QZVPD •new segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials •support for DFT-D3 dispersion correction (original code from Grimme group), including 2nd derivatives with module aoforce (new keyword $disp3) http://www.cosmologic.de/index.p ... &license=accept [ Last edited by ben_ladeng on 2011-6-7 at 13:49 ] |
回复此楼» 猜你喜欢
石墨电催化系统参数匹配原则：水质、电流与极距的协同设计
已经有0人回复
-
英国利物浦大学龙超老师招收电气工程专业智能电网方向CSC博士生
已经有32人回复
-
物理化学论文润色/翻译怎么收费?
已经有162人回复
-
催化剂的作用原理或者催化剂失活机理相关的课件
已经有2人回复
-
中科院大连化物所潘秀莲团队研发的OXZEO双功能催化剂
已经有0人回复
-
锂金属电池求助
已经有1人回复
-
石墨阴极电催化耦合臭氧：协同增效还是资源浪费？
已经有0人回复
-
Materials Studio 版权求助
已经有0人回复
-
pH 对石墨催化极板反应选择性的影响：从自由基生成到副反应转向
已经有0人回复
-
中英对照版ORCA6.1.1版本manual
已经有0人回复
-
综述写作方法交流｜从选题到投稿前自查的学习路径
已经有2人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- Turbomole_Tutorial_59&TURBOMOLE62
已经有7人回复
- 【整理】今天整理硬盘上的资料，偶然发现的好玩的小东西就直接发上来吧
已经有106人回复
- 【求助】没Turbomole的版权，但是想用其画图发文章，可以么？
已经有11人回复
- 【求助】turbomole的输入文件
已经有3人回复
- 【求助】求可用的turbomole版本
已经有10人回复
- 【求助】请教高手turbomole中可以固定原子吗？
已经有6人回复
- 【求助】gaussian和turbomole的dft有什么不同吗？
已经有6人回复
- 【求助】TURBOMOLE作基态构型优化时失败
已经有4人回复
- 【讨论】请大家帮忙参谋下，有没有必要买Turbomole
已经有7人回复
- 【求助】Turbomole做TDDFT
已经有9人回复
- 【求助】turbomole安装问题
已经有10人回复
- 【求助】turbomole并行的问题
已经有10人回复
4楼2011-06-07 17:35:22
刚买的turbomole用着呢 5楼2011-06-07 18:12:38
3楼2011-06-07 17:04:22
6楼2011-06-07 19:16:58
7楼2011-06-08 13:10:05
如果真免费就好了 8楼2011-06-08 13:44:04
9楼2011-06-08 13:44:44
10楼2011-06-08 16:57:18
11楼2011-06-08 17:01:06
12楼2011-06-08 19:44:37
13楼2011-06-20 23:27:49
简单回复
2011-06-07 11:40
回复
五星好评 