Questions tagged [orbitals]

For questions about properties and types of orbitals

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How to select the projections and inner and outer window for wannier90 calculations?

I am new to wannier90 calculations. I am trying to obtain the wannier functions and wannier interpolated band structure. But I am having the problem in setting the parameters like ...
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10 votes
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How to calculate molecular orbitals of octaoxygen under high pressure?

This question about octaoxygen: Why is octaoxygen diamagnetic?, was asked in chemistry, but I really don't have an answer in terms of molecular orbitals. I think it could be a mixing of the O$_2$'s $\...
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9 votes
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Too large value of s-orbital in near nucleus

After my previous question (here), I'm now studying the orbitals actually used in Gaussian through calculating them myself using Basis Set Exchange data. However, I found that some orbital exponents ...
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9 votes
3 answers
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The number of orbitals in Gaussian/GAMESS log file

After calculating the energy of a $\ce{CH4}$ molecule with a 6-31G(d,p) basis set, I obtained the Gaussian/GAMESS log file and describe a part of the log file as follows. ...
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17 votes
1 answer
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Do we know for sure that all atomic and molecular wavefunctions decay exponentially as r goes to infinity?

Slater type orbitals (STO) are considered to be more accurate than gaussian type orbitals (GTO) for atomic and molecular QM calculations because - among other reasons - they decay with $e^{-\alpha r}$ ...
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How to visualize natural atomic orbitals from PySCF

I'm trying to visualize the different methods of getting localized orbital (LO) given in the User Guide. I went through the example, saved the orbitals as cube files, then opened the files in ...
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1 answer
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Does the INIWAV tag in VASP assume that the wavefunctions are plane waves?

I am trying to figure out how to set the initial wavefunction in VASP, on the VASP wiki page of INIWAV, it is said that VASP would fill wavefunction arrays with random numbers. ...
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7 votes
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Is the formula of a Dyson orbital independent of whether there is degeneracy or not in the HOMO of the neutral?

A Dyson orbital is defined as: $$ \textrm{Dy}(x) = \int dx_1 \ldots dx_{N-1} \, (\Psi^+(x_1,\ldots,x_{N-1}))^* \, \Psi^0(x_1,\ldots,x_{N-1}, x),\tag{1} $$ where $\Psi^0$ and $\Psi^+$ are the total ...
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5 votes
1 answer
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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,...
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6 votes
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Confused by NBO output, due to missing bonds [closed]

I'm about to do an NBO analysis to evaluate bond characteristics in a novel transition-metal complex. As I have never done anything like that, I tried to understand the basic output for an octahedral ...
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Orthonormality of Kohn-Sham orbitals

I was wondering if Kohn-Sham orbitals corresponding to a different Bloch wavevector should be orthogonal? I know that we should have $$\int d \boldsymbol{r}\phi_i(\boldsymbol{r}) \phi_j^*(\boldsymbol{...
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Orbital space clustering [closed]

I am interested in how the orbital space of a system can be partitioned into clusters. I read reading 'Cluster many-body expansion: A many-body expansion of the electron correlation energy about a ...
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8 votes
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Molecular orbitals and active space

During the same minute as asking this question, I also asked this at Quantum Computing SE. In Qiskit, each qubit corresponds to one spin orbital. For example, the $\ce{N2}$ molecule would have 10 ...
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5 votes
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Predict the density of states (DOS) diagram for rhenium oxide (ReO3) from the molecular orbital diagram [closed]

Yesterday I made this query on Chemistry Stack Exchange, and a user has felt that perhaps here I will get a quicker answer. The structure of rhenium(VI) oxide, $\ce{ReO3}$, is similar to that of ...
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2 answers
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Is the number of basis functions same in the different atoms in the 6-31G basis set?

I'm now studying the quantum chemistry calculation and Gaussian basis set. For example, when using the 6-31G basis set, the C atom has 6 basis functions in 1s orbital: 3+1=4 in $2s$, 3+1=4 in $2p_x$, ...
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11 votes
2 answers
389 views

Critical difference and roles of Slater- and Gaussian-type orbitals

I was very interested in the following question and answer about the Slater- and Gaussian-type orbitals (STO and GTO) used in quantum chemistry and a practical calculation. Gaussian-type orbitals vs ...
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13 votes
1 answer
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How to calculate and plot localised orbitals with xTB?

The question is similar to How to calculate/plot molecular orbitals with XTB? Hence we can produce molden files from xTB calculations, which include the molecular orbitals. How do I proceed to get ...
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7 votes
0 answers
85 views

Is there a software package to analyse interactions in crystals? [closed]

I have been using Quantum ESPRESSO, specifically the pp.x module to study interactions via charge density plots. The process is slow as for crystals containing ...
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0 answers
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Kinetic energy cut-off for Gaussian-type orbitals when applying periodic boundary conditions [duplicate]

I have a solid with PBC (periodic boundary conditions) and I want to perform a DFT simulation. I use GTO as the basis. In a paper I read, I can transform the GTO to a Bloch function (crystalline ...
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9 votes
1 answer
311 views

How can I implement the Cartesian harmonics?

I'm studying the quantum chemistry calculation and now trying to implement the basic methods. For example, given a water molecule, $M = {(\ce{O}, R_\ce{O}), (\ce{H}, R_\ce{H}), (\ce{H}, R_\ce{H})}$, ...
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14 votes
1 answer
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Gaussian-type orbitals vs Slater-type orbitals in terms of computational efficiency

When creating molecular orbitals via the linear combination of atomic orbitals method I am told that Slater orbitals provide a more accurate representation whilst Gaussian orbitals are computationally ...
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162 views

How can I calculate and plot the molecular orbitals (MO's) from the Gaussian wavefunction file? [closed]

This a follow-up question to my previous question. And as per the answer one could create M.O orbitals from the primitives. As a new user of Gaussian, is there any method (or algorithm) to followed so ...
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7 votes
1 answer
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How do I interpret the Gaussian16 wavefunction file?

I'm new to gaussian16. The wave function file that I obtain as a result of the "Energy" calculation. It consists of five distinct parts : PART 1 : ...
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8 votes
1 answer
410 views

How to get the .47 file from ORCA for natural bonding orbital analysis

I am trying to perform NBO analysis with relaxed density matrix with the open-source program JANPA. I am following the guide here. The first step is to get the NBO input .47 file from Orca v4.2.1. The ...
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9 votes
1 answer
190 views

How are molecular orbitals constructed from the coefficients and basis set?

When an SCF calculation is done in a QM program, the MO coefficients of the solution are printed into the output. Now, graphical softwares can plot 3D molecular orbitals from these coefficients, ...
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7 votes
1 answer
167 views

How to calculate/plot molecular orbitals with XTB?

I started playing with the XTB program (XTB is developed by Prof. Grimme group's, is based on tight binding and uses the GFN force field). Question: How can I calculate/plot the molecular orbitals? I ...
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12 votes
2 answers
225 views

Is there any relation between static correlation and finite-temperature smearing?

I am new to this field, so there is a chance that I am mixing two entirely different concepts together, but it seems to be that static correlation and finite-temperature smearing in DFT are somehow ...
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6 votes
0 answers
124 views

Unresolvable inconsistency between charge and multiplicity and orbital occupancies. Error while Distance Scan [closed]

I get the message mentioned in the title after a distance scan with a Gaussian calculation. I have bound a gold atom to a carbon in the pyridine ring and now pull this further and further out with a ...
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15 votes
2 answers
156 views

What is the difference between orbital localisation and NBO?

I am new to computational chemistry, I have used mainly GAMESS and Orca. In GAMESS, there are orbital localisation schemes like Pipek-Mezey, Ruedenberg-Edminston, etc. which generate orbitals that ...
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10 votes
1 answer
229 views

How to interpret molden AO/MO coefficients?

A simple calculation with Molpro 2012 on H2 molecule in cc-pvtz basis produces a molden file with 28 molecular orbitals. Each MO is defined with 30 AO/MO coefficient, but the number of symmetric AOs ...
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11 votes
5 answers
887 views

Plotting of natural bond orbitals (NBOs)

Which quantum chemistry programs can compute natural bond orbitals (NBOs)? Which visualisation tools can I use subsequently to plot pictures of the NBOs?
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