Questions tagged [coupled-cluster]

For questions related to the Coupled Cluster electronic structure method.

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6
votes
1answer
40 views

Is this notation for single and double excited Slater determinants correct?

Is the following notation $\Phi^\mathrm{HF}_0 \equiv | \phi_1, \phi_2, \cdots, \phi_i, \phi_j, \cdots, \phi_N \rangle$ $\Phi_{ia} \equiv | \phi_1, \phi_2, \cdots, \phi_a, \phi_j, \cdots, \phi_N \...
11
votes
3answers
216 views

CCSD and CISD size-consistency problem

I have performed a Gaussian16 calculation to explore the size-consistency problem for the CISD method. The system I am studying is the water dimer and the results are not what I expected at first. I ...
13
votes
1answer
113 views

What is a good practical way to determine whether or not I need to use a multiconfigurational method?

I’m planning to run a calculation of single electron transfer where my system goes from singlet to triplet biradical (presumably). So I’m wondering how to decide if I need to use milticonfigurational ...
15
votes
3answers
324 views

How should I compare different basis sets for post-Hartree-Fock methods?

HF or DFT methods are variational so I can confidently say that any basis set that gives the lowest energy is the best for that system. However, I have learnt that post-HF methods such as MP2, MP3, ...
11
votes
1answer
100 views

Is it possible to make segmented contracted basis sets for correlated calculations?

The segmented contracted basis sets are usually handled well by the QM programs than generally contracted basis sets, as the primitives are not repeated. The correlation consistent basis sets (cc-PVnZ)...
9
votes
2answers
384 views

What are Pair Natural Orbitals?

Recently, I came across electron correlation methods that use local pair natural orbitals (LPNOs) or domain-based local pair natural orbitals (DLPNO), such as DLPNO-MP2, DLPNO-CCSD etc. The dynamic ...
11
votes
2answers
406 views

Analytic gradient for DLPNO-CCSD

Is there a formula for analytical gradients (for geometry optimization) for the DLPNO-CCSD method? I ask because I know that it is not implemented in ORCA. Maybe PNO-CCSD is implemented in MRCC or ...
6
votes
1answer
222 views

I get an error 'Conversion from Z-matrix to cartesian coordinates failed' in Gaussian09. Any suggestions?

I'm doing my calculations using G09W. My OS is Windows 7 (64-bit). This error occurs in the frequency calculation. What's even weirder is that it seems to happen right after everything is already ...
8
votes
1answer
93 views

Interfacing MRCC with CFOUR for dynamic polarizability

I have asked this question on the MRCC forum but did not get an answer. I am trying to understand how to use CFOUR with the MRCC program for computing dynamic polarizability. To begin with, I am ...
6
votes
1answer
457 views

I get this error in Gaussian09 even though I have enough memory. "Error termination in NtrErr: NtrErr called from FIOCnC." Any suggestions?

Whenever read-write files get to about 20Gb, I get this error. I know that, in G09, one rw file is limited to 16Gb. So I have set the software to write several RWFs. But it still keeps producing this ...
13
votes
2answers
231 views

A CCSD(T) geometry optimization in Gaussian09 is deviating too far from the minimum. How do I deal with it?

I am doing a CCSD(T) geometry optimization on a series of molecules. One of the geometry optimizations took about 2 weeks even though an analogous molecule with the same number of basis functions took ...
8
votes
1answer
108 views

The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?

In other works and from the paper: Scaling Up Electronic Structure Calculations on Quantum Computers: The Frozen Natural Orbital Based Method of Increments. I have seen that the corrected CCSD ...
15
votes
1answer
386 views

CCSD(T) Transition State and Ground State Calculations in Gaussian09: "Unable to Determine Lambda"?

I’m doing CCSD(T) calculations (for both transition and ground state geometries) on a series of small molecules in Gaussian09. Several similar calculations terminated without any problems but one TS ...
9
votes
1answer
54 views

Extended Hybrid Methods

Hybrid DFT methods, where the functional is supplemented with Hartree-Fock exchange, have become increasingly popular due to their low cost and decent accuracy. Double hybrids, which mix in an MP2 ...
20
votes
3answers
269 views

What is the largest system that has been studied by the coupled cluster method?

This is parallel to the analogous question about the largest DFT calculation: What is the largest material that has been studied using density functional theory? I assume we allow high performance ...
24
votes
1answer
150 views

Is there a "gold standard" method in materials modeling for obtaining ground state energy?

In quantum chemistry, coupled-cluster methods, especially CCSD(T), with complete basis set extrapolation are often considered a "gold-standard" for closed-shell molecules. This means that we consider ...