| 查看: 3053 | 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
求助火焰封管的时候管子炸了
已经有1人回复
-
华南师范大学广州市光谱分析与功能探针重点实验室诚招青年英才和博士后岗位研究人员
已经有11人回复
-
物理化学论文润色/翻译怎么收费?
已经有283人回复
-
华南师范大学广州市光谱分析与功能探针重点实验室诚招青年英才和博士后岗位研究人员
已经有10人回复
-
求标准卡片Cu0.4In0.4Zn1.2S2 PDF#32-0340
已经有2人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
量子点电致发光器件（QLED）：蓝光量子点（QDs）和纳米氧化锌电子传输材料
已经有0人回复
-
七嗪类物质合成求助
已经有0人回复
-
需要一个圆偏振光诱导化学反应，请问使用圆偏振光作为光源，应该需要哪些设备搭建
已经有0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105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 