对照着手册和CASSCF tutorial， 我尝试计算了Ti(H2O)6_3+。结构是用Gaussian在PBE0-D3(BJ)/def2-...
将适合的轨道选在规定的活 ...建议阅读和orca mannual在同一个地方下载的casscf tutorial ...
CASSCFcalculationsItexinshowtoaddORCAtothecommand-linepathfor Tutorial:SettinguptheWindows.RecentlyaWindowsinstallerhasalsoe orbitalsforaCAScalculation available. DMRG InterfacesandQM/MM ORCA&Chems ForMacOSXandLinux,instructionsbelowaremoreupto Orbitalanddensityysis date: Continuumsolvation(COSMO, SMD) Usefulscri...
(XAS, XES, ROCIS) CASSCF calculations Tutorial: Setting up the orbitals for a CAS calculation DMRG Interfaces and QM/MM ORCA Chems Orbital and density ysis Continuum solvation (COSMO, SMD) Useful scripts and commands converges to the ground-state solution again or possibly a different excited ...
CASSCFcalculationsMP2approach(seelater)isrecommended. Tutorial:Settingupthe orbitalsforaCAScalculation!MP2VTZTIGHTSCF DMRG InterfacesandQM/MM ORCAChems ROHF-MP2 Orbitalanddensityysis MP2basedonarestrictedopen-sHFdeterminantforopen- Continuumsolvation(COSMO, SMD)ssystems.Thiswilleliminatespontamination.Noteth...
CASSCF计算具体怎么做，看orca的CASSCF tutorial，写得很清楚了。另外算反应的时候，底物的氧原子的孤对...
(i) 《ORCA CASSCF tutorial》(ii) 《用Gaussian做CASSCF计算》(iii) 《CASSCF初始轨道高效构建（一）...
Opt NumFreq Frozen core calculations Coupled cluster Extrapolation methods Excited state calculations To improve the accuracy of the numerical frequencies, the TDDFT numerical rement can be modified: X-Ray Spectroscopy (XAS, ! Opt NumFreq XES, ROCIS) CASSCF calculations %freq Tutorial: Setting up ...
ORCA官方手册以及CASSCF tutorial里都写了，用%scf rotate，具体用法请查阅手册。
（1）手动做CASSCF计算，看ORCA CASSCF tutorial；（2）自动做CASSCF计算，看《自动做多参考态计算的程序...