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I would like to discuss two default behaviors in the current coupled cluster implementation.
1. Handling two electron integrals.
When running a ccsd(t) calculation after a ccsd calculation, since if…
xubwa updated
2 months ago
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I want to calculate virtual-virtual or occupied-occupied density matrix after MP2 calculation, how to get 2e-intergals with different orbital indices and fock-matrix?
The formula of virtual-virtual d…
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We (@amjames and @robertodr) propose a partial rewrite of the coupled cluster and DPD functionalities in Psi4.
The main motivation is to make the pending [PR #1061, Expose wavefunction and amplitudes…
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## Team name:
AJV Innovators
## Team members:
Asim Sharma
John Burke
Vivek Kumar
## Project Description:
A brief description of your project (1-2 paragraphs).
## Presentation:
A lin…
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I'm trying to set up a calculation where I get the CC energy for a number of small dimers at different bond distances. The setup I use goes like this at the moment:
```
mf = scf.RHF(mol).run()
my…
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[`https://blog.csdn.net/u010167269/article/details/52027378`](https://blog.csdn.net/u010167269/article/details/52027378)
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### Proposal Details
The current [strategy](https://cs.opensource.google/go/go/+/refs/tags/go1.22.5:src/database/sql/sql.go;l=1324-1330;drc=0d018b49e33b1383dc0ae5cc968e800dffeeaf7d) of lookup of a fr…
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This could be related to #17289
I'd like to request
ATPase activity, coupled to translocation of iron-sulfur clusters
def: Catalysis of the reaction: ATP + H2O = ADP + phosphate, to directly dri…
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Should we expect coupled-cluster support any soon?
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Hi!
Recently I'm reading your code in repo psi4/psi4numpy and know how to implement eom-ccsd method in python.
In the process of reading the code, I'm confused about the code block where you mak…