All Questions
7 questions
5
votes
1
answer
1k
views
Unrecognized or duplicated keyword error using ORCA
I wanted to run ORCA 5.0.2 with the following input:
...
- 343
5
votes
1
answer
1k
views
Modify ORCA orbitals for CASSCF
I have run a HF calculation on naphthalene and I have checked the MOs that have been obtained. Now, I have to select my active and inactive orbitals for CASCF(10,10). As there are 34 occupied orbitals,...
- 987
7
votes
1
answer
309
views
For software that does not support FCIDUMP format, what format is used and how can we get the software to interact with FCIDUMP integrals?
Complementary to this question: How do the various programs read or write integrals in FCIDUMP format? which attempts to list all electronic structure packages that support the ...
4
votes
1
answer
50
views
Defining coordinates using Vector3
I am trying to implement a tether restraint in the MM region of my QM/MM calculation using pDynamo (CHARMM/ORCA interface). I need to define the origin as a Vector3. Does anyone know how to do this?
- 1,546
10
votes
1
answer
135
views
Constraining a set of atoms in the MM region using pDynamo (CHARMM/ORCA interface)
I am trying to perform a QM/MM optimization in which my substrate is in the MM region. However when this happens there are significant changes to the geometry (undesired). I want to avoid fixing all ...
- 1,546
7
votes
1
answer
133
views
How to localize orbitals in pDynamo (CHARMM/ORCA interface)?
Does anyone know how to localize orbitals in pDynamo (CHARMM/ORCA interface). I am trying to identify the correct orbitals to swap for my high-spin iron(IV) system.
- 1,546
10
votes
1
answer
231
views
How to swap orbitals in ORCA?
I am trying to swap orbitals for a high-spin iron(IV) complex. The orbitals that correspond to the iron are not in any of the SOMOs.
I am using the pDynamo QM/MM program, which is an interface for ...
- 1,546