Wenqi Gong

3 Questions 1 Answers 0 Followers

Questions related from Wenqi Gong

Why is the active space defined at cepa2 step in orca manual?

For CASSCF,the aim of CEPA/2 calculation is to look at the natural orbitals.In orca manual,benzene molecule is used as a calculation example.I don't know why cas(0,0)： %moinp...

28 June 2020 1,067 1 View

Can you give me some answers about ORCA error termination in SCF Hessian?

Chemshell and orca combined for QM / MM calculation. Atomic number in QM is 34.The total number of atoms is 11900. Frequency calculation shows:ORCA finished by error termination in SCF...

16 May 2020 3,295 0 View

Can anyone give me suggestions to ORCA error SCF Hessian termination?

Chemshell and orca combined for QM / MM calculation. Atomic number in QM is 34.The total number of atoms is 11900.Optimizing calculation of triplet state is OK.Frequency calculation shows:ORCA...

12 May 2020 6,445 0 View