本帖最后由 bomsaude 于 2017-4-3 14:43 编辑 看网上ORCA Input Library更新差不多了，把内容拷了...
在ORCA Input Library中，建议使用CCSD(T)方法时，可以将HF轨道转换成QRO轨道，我使用该方法计算了一...
//bbs.keinsci.com/forum.php ... ;amp;highlight=orca，部分打包了，这次我把ORCA Input Library...
据说2022年可能要出ORCA 6,但愿出下个大版本的时候别再折腾输出格式,并且考虑对以往输入文件的兼容性(之前ORCA 4出来的时候相对于3.x在基组写法方面就变化甚巨)。老折腾的话对于写辅助程序、写相关教程、维护input library的人是很大负担。
export PATH=$PATH:/sob/openmpi416/bin export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/sob/openmpi416/lib 然后重新打开终端,以上设置就生效了。可以运行mpiexec -V命令,如果正常显示出了OpenMPI的版本,就说明已经装好了。之前解压出来的openmpi-4.1.6目录现在也可以删掉了。 2.2...
Orca filament profile system rework and global library by @SoftFever in #8287, #8057 This update introduces infrastrature changes of OrcaSlicer's profile management system as well as a global filament library in OrcaSlicer, addressing one of the most significant challenges users face: organizing fi...
ORCA input library. https://sites.google.com/site/orcainputlibrary M. Bursch, J.-M. Mewes, A. Hansen, S. Grimme. Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. Angew. Chem. Int. Ed. 2022, 61, e202205735. https://doi.org/10.1002/anie.202205735 Grimme S, Han...
orca软件包说明说明书 Package‘orca’December13,2023 Version1.1-2 Date2023-12-13 Title Computation of Graphlet Orbit Counts in Sparse Graphs Description Implements orbit counting using a fast combinatorial approach.Counts orbits of nodes and edges from edge matrix or data frame,or a graph object ...
MJT Oliveira, MAL Marques : LibXC LibraryYour calculation uses the libint2 library for the comp...
bash_profile添加如下内容export ORACLE_BASE=/home/myos/application/oracle/oracleexport ORACLE_HOME=$ORACLE_BASE/oracle/product/11.2.0/dbhome_1export ORACLE_SID=orclexport PATH=$PATH:$HOME/bin:$ORACLE_HOME/binexport LD_LIBRARY_PATH=$ORACLE_HOME/lib:/usr/lib...