Questions tagged [orca]
For questions about (or involving) the ORCA electronic-structure package.
91 questions
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How to plot orbitals for S1->T1 transition in Orca
I use TD-DFT and want to examine how molecular orbital changes upon ISC from S1 to Tx state and refer to confirm El Sayed rule. How to achieve it if NTO are not generated for S1->Tx transitions? If ...
- 563
3
votes
1
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61
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Why is my sum of squares of molecular orbital coefficients not 1.0?
I was hoping the sum of squares of molecular orbital coefficients to be 1.0, but alas this is not the case. The occupancy of these orbitals is given as 2.0 . These coefficients were output by both ...
- 33
3
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0
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31
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How can the singlet wavefunction be used for a triplet calculation?
I am performing a single-point calculation in ORCA to determine the singlet excited state energies. I also want to calculate the triplet state energies, but I've noticed something that seems incorrect....
- 1,652
1
vote
1
answer
179
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Problematic optimization of excited states
I work with Orca 5.0.4 (without access to version 6.0) on a symmetric metal-centered system. I'm currently running excited state optimizations, and while S1-S3 and T1, T2, and T4 have optimized ...
- 563
3
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0
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38
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IRC calculation shows a maximum in one direction
I am doing IRC calculations on transition-states of organometallic compounds with ORCA. While I only find one imaginary mode for the transition state which corresponds to the expected vibration, ...
- 331
3
votes
1
answer
80
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Mixing functionals in TD-DFT opt
I work with copper complexes containing at least 100 atoms (including a single Cu, nitrogens, carbons, and hydrogens). According to Grimme's paper, the benchmark level for geometry optimization is ...
- 563
3
votes
0
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94
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Obtain force constants from normal modes
I am trying to reproduce an QTAIM analysis by Foroutan-Nejad et al. (https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201402177). Instead of only looking into the equilibrium ...
- 331
9
votes
1
answer
903
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ORCA 6 slower than ORCA 5?
Has anyone else noticed that ORCA 6 is behaving slower than ORCA 5? For example, if I run the simple test job:
...
- 210
8
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1
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129
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What would be the best tool to simulate FTIR spectra of molecules?
I tried to simulate a spectrum of a porphyrin using the orca 5.0.4 program, calculating the frequencies and simulating the spectrum with the orca_mapspc program from the orca package, however the ...
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5
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1
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88
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Do oscillator strengths matter when matching theoretical and experimental outcomes?
I use ORCA to do TD-DFT studies. The experimental maximum absorption is esteemed to 445.0nm . Benchmark computations were conducted and this is the exemplatory (part of) the output:
...
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1
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1
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144
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Should I use ZORA/DKH for my geometry optimization, or only for TD-DFT?
ORCA has implemented a scalar relativistic contracted version of def2-TZVP (with DKH or ZORA), which I used to study a copper-phenantroline system (for geometry optimization and TD-DFT).
My question ...
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6
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1
answer
255
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Assessing excited state lifetime with TD-DFT
My question is brief — is it possible to estimate excited state lifetimes using computational chemistry (DFT/TD-DFT) tools? I am aware this may be a rough approximation (e.g., neglecting non-radiative ...
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3
votes
1
answer
122
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Dipole moment of electron-attached state in ORCA EA-EOM-CCSD
I am trying to calculate the electric dipole moment of some (neutral) doublet molecules using ORCA 5.0.3. The molecules of interest have a nice interpretation as having 1 electron attached to a closed-...
- 210
8
votes
3
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409
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Different results from MP2 calculations on same geometry in ORCA
I am trying to do a segmented potential energy scan around a dihedral for a molecule. I have optimized the geometry to a minima, and the scan runs from [-180, 180] in steps of two points at a time.
...
- 4,066
5
votes
2
answers
322
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OpenMPI not running under SLURM in UBUNTU with ORCA?
I have ORCA 5.0.4, OpenMPI 4.1.1 and SLURM in UBUNTU 22 in a single PC with 16 threads.
I have setup this pc and, when I run orca alone, openmpi works. But, when I submit orca through slurm, the ...
- 129
3
votes
1
answer
132
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Cannot reproduce excitation energies in Orca
I do TD-DFT studies in Orca 5.0.3 on porphyrin system and hence at the very beginning I need to pick functional that reproduce excitation energies.
The experimental reported values equal: 691, 656, ...
- 51
3
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95
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How to calculate Gibbs free energy of a reaction involving cations using GFN2-xTB (via ORCA)
I am trying to compare the Gibbs free energy of reactions such as:
A + 4K(+) --> B(4+)
A + 4Na(+) --> C(4+)
A + 4Li(+) --> D(4+)
A + 4Ca(2+) --> E(8+)
A + 4Mg(2+) --> F(8+)
In these ...
- 131
2
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0
answers
219
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Error: Cannot open GBW file: TS.gbw
I have a problem with calculating Transition State using NEB-TS. Here is my input file:
...
- 21
5
votes
2
answers
374
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Trying to get concurrent results for a TDDFT calculation in Gaussian and ORCA
I am trying to do a simple TDDFT calculation in both Gaussian and ORCA from the exact same reference Geometry. I am using the same functional (making sure to use ...
- 153
3
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0
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92
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How to generate .47 files from ORCA-5.0.3 ? Also, can we analyze the second order perturbation energy analysis within the nbo scheme using GENNBO?
I am using ORCA-5.0.3 as ESS package and our group has also recently purchased nbo7 which is not interfaced with the ESS. I had tried multiple ways to generate .47 file but couldn't succeed and am ...
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4
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1
answer
589
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Syntax Error in ORCA
I keep getting the following error for my orca code:
[file orca_main/maininp1.cpp, line 17547]: ERROR: expect a '$', '!', '%', '*' or '[' in the input
[file ...
- 63
5
votes
2
answers
166
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Reintegrate calculation results from ORCA using finer grid?
I have made a bunch of calculations in ORCA to compare them to results from this paper. The original calculations from this paper were done in TurboMole. I tried to recreate the method as best I could ...
- 521
6
votes
1
answer
131
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Mathematical model/open source code to obtain displaced geometries along a normal mode from vibrational frequency calculation
I am looking for a mathematical model which will produce the displacement vectors from vibrational frequency calculations. I use ORCA for the calculation of the frequencies and generally use Chemcraft ...
7
votes
1
answer
319
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Do ORCA input files allow for multi-line comments or different comment syntaxes?
I have a self-inflicted problem with the input files that I am generating using RDKit in order to automate my ORCA jobs. I like to keep track of data such as:
The ...
- 521
3
votes
1
answer
367
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UseSym Keyword in ORCA fails to find appropriate number of SALCs
I am trying to run some geometry optimizations in ORCA 5.0.4 and I am using the UseSym keyword to ensure that my molecules retain Cs Symmetry during optimization. ...
- 521
2
votes
1
answer
210
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ORCA Error: NCalcs not set
I've been getting the following error whenever I use CCSD(T) and the ORCA Forums don't have an answer to this one:
...
- 63
5
votes
1
answer
526
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ORCA crashes because of RI approximation?
I am doing a geometry optimization for a cationic imidazolate-zinc complex.
I'm trying to run an optimization using this input file. It uses the RI approximation.
ORCA seems to be running fine until ...
- 521
4
votes
1
answer
527
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Kill or let be: Is this calculation stuck or just very slow?
My question is regarding a medium-to-large DLPNO-UCCSD(T)-F12 calculation.
I have a ~250 electron system, an open-shell molecule inside a water droplet, and I'm trying to get the total energy, first ...
- 4,899
4
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1
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449
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Calculating Reorganisation energy using ORCA
I wondered if anyone knows of a way to calculate the reorganization energy of a molecule utilizing orca 5.0.3.
3
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1
answer
1k
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Repeated Error message ORCA
I am repeatedly getting the error message:
[file orca_main/maininp1.cpp, line 17547]: ERROR: expect a '$', '!', '%', '*' or '[' in the input
when I run my Orca script.
My inp file looks like:
...
2
votes
1
answer
365
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Calculating vertical excitation energies at the DLPNO-STEOM-CCSD Theory level
I want to calculate the vertical excitation energy using the DLPNO-STEOM-CCSD method, on molecules previously optimized using TD-DFT. the parameters being used are as follows:
...
5
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0
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327
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How to calculate singlet-triplet splitting energy with TD-DFT in ORCA?
I wish to reproduce the results from this paper by Truhlar and co-workers, where they treat a spin-forbidden reaction by considering two effective states coupled by a semi-empirical spin-orbit ...
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4
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answers
94
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How to compute only part of molecular Hessian accurately (hybrid Hessian or partial Hessian calculation)?
Hessian is required for minimisation and transition state (TS) optimisation algorithms. While the full Hessian at a certain level of theory is calculated usually for TS optimisation, usually ...
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4
votes
1
answer
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Question on CPU timings and/or ratio resp. DLPNO-CCSD(T) and wB97X-2-D for protein of ca. 1M Da
Suppose one has a protein of about 1 million Da, and performs a DLPNO-CCSD(T)/def2-TZVPPD/AutoAux/AutoAux calculation, and then performs a wB97X-2-D/def2-TZVPPD/AutoAux/AutoAux calculation, both via ...
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4
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305
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orca_vpot problem
I'm trying to calculate the electrostatic potential of a molecule. When I try to use the orca_vpot tool, I am facing some difficulties detailed below.
The first ...
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6
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1
answer
926
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Running multinode parallel Orca calculation without a work load manager (scheduler)
I wonder, if someone has run (runs) parallel Orca calculations on at least two nodes without a work load manager (scheduler)? I am asking because I have several interconnected servers (nodes) I'd like ...
- 481
5
votes
1
answer
277
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Does it make any sense to run a TD-DFT calculation with Finite-Temperature SCF active?
I recently received the task to investigate what is happening in a fluorescent molecule in different temperatures. How the electronic population is changing and how is this affecting the electronic ...
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3
answers
3k
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Running an ORCA calculation from Python
I'm a master's student and recently I started doing computational chemistry calculations using ORCA program.
This program works by command line and I saw that the majority of computational chemistry ...
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3
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2
answers
589
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What is the difference between actual energy vs scf energy in an orca scan
Always at the end of the output of a scan type calculation in orca there are two tables one with the name "The Surface Calculated using the 'Actual Energy'" and the other "The Surface ...
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3
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1
answer
645
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Orca calculation with scan error related with auxiliary basis
I'm trying to do a SCAN calculation in the ORCA program version 5.0.3 in which, at a certain moment of the carbon-carbon bond breakage, the following error message appears:
...
- 365
5
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0
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255
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ORCA failed during NEB-TS ONIOM [closed]
Thanks in advance for any help provided. I was trying to find the transition state of a diels alder reaction and considering my system's bulkiness I wanted to try a NEB calculation considering part of ...
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3
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753
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Energy of each fragment in ORCA?
After the definition of the fragments in the geometry section of the calculation, is there a method to call, or a keyword to turn on, in order to obtain the energy of the fragments themselves?
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- 1,009
5
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1
answer
2k
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Numerical Evaluation of Hessian?
I am trying to understand the construction of Hessian matrix using numerical differentiation (NUMFREQ option in ORCA for example). I understand that Hessian is a square matrix containing second ...
- 4,066
2
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0
answers
105
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How to handle explicit solvent molecules when calculating energies of reactant molecules in isolation [closed]
When determining the energy barrier, it is recommended to compute the energies of reactant molecules in isolation to account for the entropy change of forming the reactant complex (hence factoring ...
- 131
3
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1
answer
1k
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ORCA: Getting the error "mpirun noticed that process rank 0 with PID 383161 on node exited on signal 11 (Segmentation fault)."
I am getting a segmentation fault error when running the following input file below. The calculation runs fine in gas phase and CPCM modes, but fails with SMD. What could be the issue? Some are saying ...
- 131
6
votes
1
answer
264
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Is it possible to restrict the calculation of frequencies in ORCA program?
I looked in the orca manual but didn't find anything, but in the case of having a molecule adsorbed in a cluster, is it possible to perform the frequency calculation only on the molecule and not on ...
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4
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1
answer
1k
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Optimise S1 geometry with CASSCF in ORCA
I'm trying to optimise the excited state of benzene using ORCA 5.0.1 software.
I've already optimised the $S_0$ geometry with CAS-SCF[6,5] with the following input file
...
- 1,009
4
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1
answer
287
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How does ORCA treat intermediates in Nudged Elastic Band (NEB) calculations
I'm trying to run a quite complicated NEB optimization with (hopefully) one intermediate structure.
But before losing time, I was wondering:
how does ORCA treat that intermediate?
does ORCA optimize ...
- 1,009
6
votes
1
answer
894
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Unrecognized or duplicated keyword error using ORCA DFT calculations using avogadro
I'm using Avogadro to generate an input for ORCA, however, when I'm trying to run that input in ORCA it says:
...
- 61
4
votes
1
answer
460
views
How many electrons and orbitals should I include in a CASSCF calculation?
I'm interested in running CASSCF calculations to get a dissociation curve for a number of systems of the form: atom-atom, atom-diatomic or diatomic-diatomic (e.g. Li+ ... O-, K+ ... O2, or N(3-) ... ...
- 1,250