Basis sets in computational chemistry are crucial for constructing molecular orbitals. What is an intriguing property of 'diffuse functions' when included in basis sets for molecular calculations?
Anonymous Quiz
25%
Enables precise modeling of electron delocalization in π-systems, crucial for aromatic compounds.
7%
Simulates electron-positron pair production, essential in relativistic quantum chemistry studies.
53%
Enhances denoscriptions of anions and weakly bound systems by extending electron density analysis.
10%
Facilitates spin-orbit coupling calculations, vital for chemistry involving heavy elements.
5%
Introduces time-dependent dynamics to basis sets for real-time electron movement simulations.
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dral_et_al_2024_mlatom_3_a_platform_for_machine_learning_enhanced.pdf
10.6 MB
Here is the paper to accompany it.
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Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing | Scientific Reports
https://www.nature.com/articles/s41598-024-52926-3
https://www.nature.com/articles/s41598-024-52926-3
Nature
Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
Scientific Reports - Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
GPT-3 transforms chemical research
https://phys.org/news/2024-02-gpt-chemical.html
https://phys.org/news/2024-02-gpt-chemical.html
phys.org
GPT-3 transforms chemical research
Artificial intelligence is growing into a pivotal tool in chemical research, offering novel methods to tackle complex challenges that traditional approaches struggle with. One subtype of artificial intelligence ...
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Hi everyone, I am looking for speakers for Earth05 upcoming webinar.
# Theme ‘WATER CONSERVATION IN THE AGE OF AI”
E4 Topic: 'Quantum Water' - Series 1, Episode 4
Date & Time March 7, 2024, 03:30 PM CET (9:30 NYC Time)
In brief, the webinar will cover how quantum computing transforms water resource management and explore holistic quantum healing approaches for water restoration in this concise webinar.
Feel free to send me a message! Cheers, Maria
Www.earth05.org
# Theme ‘WATER CONSERVATION IN THE AGE OF AI”
E4 Topic: 'Quantum Water' - Series 1, Episode 4
Date & Time March 7, 2024, 03:30 PM CET (9:30 NYC Time)
In brief, the webinar will cover how quantum computing transforms water resource management and explore holistic quantum healing approaches for water restoration in this concise webinar.
Feel free to send me a message! Cheers, Maria
Www.earth05.org
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