Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.
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Jan 9, 2020 - Python
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turbomole
Here are 7 public repositories matching this topic...
Massively parallel electronic structure code for experimentation
libint
vasp
nwchem
quantum-chemistry
ctf
tensor-algebra
mp2
hartree-fock
einstein-notation
turbomole
rpa
ccsd
coupled-cluster
ccsdt
eomcc
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May 15, 2024 - C
A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results
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Nov 22, 2024 - Python
A wrapper class being developed to streamline the use of the Turbomole software package on in supercomputing environments
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May 16, 2015 - Python
Hydrogen Abstraction Transition State Explorer (HyATraX)
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Jul 3, 2024 - Python
QueueTY (pronounced Cutie, short for Queue, Thank You) is a program that enables users to automate computational calculations of molecules using Vconf, turbomole and COSMOtherm.
automation
chemistry
sge
computational-chemistry
turbomole
conformers
pfas
comptox
conformer-generation
cosmotherm
vconf
queuety
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Updated
Nov 21, 2024 - Python
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