A simple and efficient CCSD(T)-F12 approximation
ABSTRACT
A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set. Using aug-cc-pVTZ basis sets the CCSD(T)-F12 calculations are more accurate and two orders of magnitude faster than standard CCSD(T)/aug-cc-pV5Z calculations.
https://aip.scitation.org/doi/10.1063/1.2817618
ABSTRACT
A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set. Using aug-cc-pVTZ basis sets the CCSD(T)-F12 calculations are more accurate and two orders of magnitude faster than standard CCSD(T)/aug-cc-pV5Z calculations.
https://aip.scitation.org/doi/10.1063/1.2817618
BigDFT
Open source software for innovative research of materials and macro-molecular systems at the nanoscale.
BigDFT is an ab initio code based on Daubechies wavelets.
Such functions have features which make them a powerful and promising basis set for application in materials science. These are a compact support multiresolution basis, and form one of the few examples of systematic real space basis sets. They are an optimal basis for expanding localised information. The real space denoscription they provide allows to build an efficient, clean method to treat systems in complex environments, like surfaces geometries or system with a net charge. The mathematical properties of the formalism are optimal to build a robust, highly optimised code, conceived for systems of few hundred atoms, with excellent efficiency on parallel computers
https://bigdft.org/
Open source software for innovative research of materials and macro-molecular systems at the nanoscale.
BigDFT is an ab initio code based on Daubechies wavelets.
Such functions have features which make them a powerful and promising basis set for application in materials science. These are a compact support multiresolution basis, and form one of the few examples of systematic real space basis sets. They are an optimal basis for expanding localised information. The real space denoscription they provide allows to build an efficient, clean method to treat systems in complex environments, like surfaces geometries or system with a net charge. The mathematical properties of the formalism are optimal to build a robust, highly optimised code, conceived for systems of few hundred atoms, with excellent efficiency on parallel computers
https://bigdft.org/
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Metallic five-membered ring pushes the boundaries of aromaticity
https://phys.org/news/2022-06-metallic-five-membered-boundaries-aromaticity.html
https://phys.org/news/2022-06-metallic-five-membered-boundaries-aromaticity.html
phys.org
Metallic five-membered ring pushes the boundaries of aromaticity
Researchers at Chemnitz University of Technology, Humboldt Universität Berlin and Philipps-Universität Marburg succeed in synthesizing a molecule that should not actually exist.
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Free Webinar Combining data mining and DFT to discover and predict functional organic materials
Dr Johnson will discuss his research which combined data mining with density functional theory (DFT) analysis of molecular properties to identify potential optical materials for terahertz light generation. Guided by these findings, four new THz-generating organic materials were synthesized and characterized, validating the in silico predictions.
https://register.gotowebinar.com/register/7313917686090812172?source=Email%20invite&utm_campaign=Community%20Science%20webinars%202022&utm_medium=email&_hsmi=215251373&_hsenc=p2ANqtz-_18q-HZoOIzEAh1ScRwWxJt3okoUaCnB2TitWBGegbIzAVWLmyp9aqCpbJI-tIApQgeJZJ4HSlFXDokw1XbSd7wbz9-A&utm_content=215066143&utm_source=hs_email
Dr Johnson will discuss his research which combined data mining with density functional theory (DFT) analysis of molecular properties to identify potential optical materials for terahertz light generation. Guided by these findings, four new THz-generating organic materials were synthesized and characterized, validating the in silico predictions.
https://register.gotowebinar.com/register/7313917686090812172?source=Email%20invite&utm_campaign=Community%20Science%20webinars%202022&utm_medium=email&_hsmi=215251373&_hsenc=p2ANqtz-_18q-HZoOIzEAh1ScRwWxJt3okoUaCnB2TitWBGegbIzAVWLmyp9aqCpbJI-tIApQgeJZJ4HSlFXDokw1XbSd7wbz9-A&utm_content=215066143&utm_source=hs_email
Postdoc in theoretical tools for simulating photoinduced processes in complex molecular systems
Dear colleagues,
I would be grateful for your help drawing the attention of suitable candidates to an open two-year postdoctoral position in my group at the Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Sweden.
Topic: Development and application of theoretical tools for simulating photoinduced processes in complex molecular systems.
Application deadline: June 23, 2022
For further details on the position and how to apply, please visit:
https://www.kth.se/en/om/work-at-kth/lediga-jobb/what:job/jobID:512317/where:4/
Dear colleagues,
I would be grateful for your help drawing the attention of suitable candidates to an open two-year postdoctoral position in my group at the Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Sweden.
Topic: Development and application of theoretical tools for simulating photoinduced processes in complex molecular systems.
Application deadline: June 23, 2022
For further details on the position and how to apply, please visit:
https://www.kth.se/en/om/work-at-kth/lediga-jobb/what:job/jobID:512317/where:4/
The new Psi4 version 1.6 is available!
# New Methods
* ADIIS/EDIIS for RHF/UHF. Now the default.
* E(30)exch-ind term in SAPT2+3 without the S^2 approximation.
* Linear exchange matrix build (LinK) in Direct SCF algorithm.
* “Chain of Spheres” exchange. Used with density-fitted J, this is completely in-core and faster than DF for large system. Access through SCF_TYPE=COSX
# Performance Optimizations
* Improve performance for the DLPNO-MP2 algorithm on many-core machines by around 20%.
https://psicode.org/posts/v16/
# New Methods
* ADIIS/EDIIS for RHF/UHF. Now the default.
* E(30)exch-ind term in SAPT2+3 without the S^2 approximation.
* Linear exchange matrix build (LinK) in Direct SCF algorithm.
* “Chain of Spheres” exchange. Used with density-fitted J, this is completely in-core and faster than DF for large system. Access through SCF_TYPE=COSX
# Performance Optimizations
* Improve performance for the DLPNO-MP2 algorithm on many-core machines by around 20%.
https://psicode.org/posts/v16/
psicode.org
v1.6 — May 2022 | Posts
Documentation Installers Source Release Notes Advertised Version: 1.6 Continuous Version: 1.6 Release Date: 19 May 2022 NYI Documentation: https://psicode.org/psi4manual/1.6.0/ NYI Availability: Public, GitHub source, CMake build, Conda binary installers…
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101 years ago, physicists made a critical discovery we still don’t understand
https://www.inverse.com/mind-body/nuclear-isomers-history
https://www.inverse.com/mind-body/nuclear-isomers-history
Inverse
101 years ago, physicists made a critical discovery we still don’t understand
Isomers have important applications in medicine. Here's the fascinating history of their discovery and a century spent studying them.
Experiments in twisted, layered quantum materials offer new picture of how electrons behave
https://phys.org/news/2022-06-layered-quantum-materials-picture-electrons.html
https://phys.org/news/2022-06-layered-quantum-materials-picture-electrons.html
phys.org
Experiments in twisted, layered quantum materials offer new picture of how electrons behave
A recent experiment detailed in the journal Nature is challenging our picture of how electrons behave in quantum materials. Using stacked layers of a material called tungsten ditelluride, researchers ...
Promising anticancer molecule identified
https://phys.org/news/2022-06-anticancer-molecule.html
https://phys.org/news/2022-06-anticancer-molecule.html
phys.org
Promising anticancer molecule identified
Researchers at Kanazawa University in collaboration with teams from Toyama Prefectural University and BioSeeds Corporation report in ACS Applied Materials & Interfaces the identification of a molecule ...
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Watch "Introduction to CP2K (6/7) - Metadynamics, NEB Methods (Marcella Iannuzzi)" on YouTube
https://youtu.be/t8jxq4e0Qtw
https://youtu.be/t8jxq4e0Qtw
YouTube
Introduction to CP2K (6/7) - Metadynamics, NEB Methods (Marcella Iannuzzi)
Recording of 6th lecture of 3-day introductory course to CP2K (https://www.cp2k.org) at Ghent University, organised by the HPC-UGent team (https://www.ugent.be/hpc/en).
Lecturer: Marcella Iannuzzi (Univ. of Zürich)
More information at:
* https://www.ug…
Lecturer: Marcella Iannuzzi (Univ. of Zürich)
More information at:
* https://www.ug…
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Free and open source software for computational chemistry education
https://wires.onlinelibrary.wiley.com/doi/full/10.1002/wcms.1610
https://wires.onlinelibrary.wiley.com/doi/full/10.1002/wcms.1610
Postdoc Position in Computational Materials at Korea Institute of Science and Technology (KIST)
A one-year postdoctoral position with possible extension up to multi-years is available in the group of Dr. Jung-Hoon Lee (https://sites.google.com/site/junghoonleedavid/research-interests) at Korea Institute of Science and Technology (Seoul, South Korea). The position will focus on first-principles calculations of fundamental properties of energy materials including photovoltaic materials, porous materials, 2D materials, etc. This postdoc will closely collaborate with experimentalists.
Candidates must have received a Ph.D. degree in Materials Science, Physics, Chemistry, or Chemical Engineering from university with a track record in publishing scientific research in international peer-reviewed journals. Strong background in DFT calculations. To apply, please send a CV (including a list of three references) to Dr. Jung-Hoon Lee via below e-mail:
Dr. Jung-Hoon Lee (jhlee84@kist.re.kr or jhlee.david@gmail.com)
A one-year postdoctoral position with possible extension up to multi-years is available in the group of Dr. Jung-Hoon Lee (https://sites.google.com/site/junghoonleedavid/research-interests) at Korea Institute of Science and Technology (Seoul, South Korea). The position will focus on first-principles calculations of fundamental properties of energy materials including photovoltaic materials, porous materials, 2D materials, etc. This postdoc will closely collaborate with experimentalists.
Candidates must have received a Ph.D. degree in Materials Science, Physics, Chemistry, or Chemical Engineering from university with a track record in publishing scientific research in international peer-reviewed journals. Strong background in DFT calculations. To apply, please send a CV (including a list of three references) to Dr. Jung-Hoon Lee via below e-mail:
Dr. Jung-Hoon Lee (jhlee84@kist.re.kr or jhlee.david@gmail.com)
Google
Lee Group
Porous Materials for Gas Capture
PhD: Joint theory-experimental PhD position on simulation and experiment of azafullerene-based qubits on diamond substrates
Outstanding candidates are sought for a cross-disciplinary, joint modelling-experimental PhD, based half time in the Institute of Materials Jean Rouxel (Nantes, France) and the Jozef Stefan Institute (Ljubljana, Slovenia). The candidate will build on our earlier success developing molecular nanocarbon qubits, and move towards developing a fully operational quantum computer using molecular monolayer of azafullerene complexes as qubits, with read-write capability provided by nitrogen-vacancy defect centres embedded in diamond substrates. This challenging target will be achieved through experimental substrate preparation and characterisation at the JSI along with magnetic spin coherence studies of azafullerene complexes (EPR, NMR, …). Computer modelling at Nantes will explore new molecular crystal structures, spin distribution (hyperfine coupling parameters, etc), molecular surface self-organisation and rebonding, using a range of modelling techniques such as density functional theory, xTB, and potentially machine learning approaches. The project will involve close collaboration with experimental organic chemistry colleagues in Germany and Greece, and synchrotron visits to ELETTRA in Trieste.
JOB REQUIREMENTS:
Successful candidates should hold a MSc degree in Physics, Chemistry, or Materials Science (or similar). Good knowledge of English, both written and oral, is compulsory. Experience with linux and python is an advantage. They will need to be flexible and adaptable, able to work in different environments (different countries and laboratories, at ease with both experimental and theoretical modelling work).
ABOUT THE GROUPS:
With a staff of about 1050, the JSI is Slovenia’s leading scientific research institute, whose world leading reputation covers a broad spectrum of natural sciences, life sciences and engineering. The IMN is one of France’s primary materials research laboratories run by the CNRS national research organisation at Nantes University in west France. Both groups have international reputations in nanocarbon (notably fullerene) materials, and long experience of successfully collaborating and publishing together. Both have a range of other international collaborations which the candidate will be expected to participate in.
CONTRACT DETAILS:
The position is jointly funded for three years; half funded by the JSI Slovenia and half by the “LUMOMAT” network in Nantes. Salary at each partner will follow the legal scale for research positions in the local country. French funding comes from the LUMOMAT network and the candidate can be additionally entered for a competitive salary boost based on CV (four such boosts of €2500 are offered at PhD start to the pool of new LUMOMAT students, with more offered at the end of Year 2). If successful the student will receive a joint PhD from both Nantes and Ljubljana Universities. The language of the PhD is English (given the joint funding arrangement, non-English speakers cannot be considered for the post), with opportunities to learn and work in Slovenian and French at the local sites if of interest. Additional scientific and soft-skill training courses will be provided as part of the PhD.
HOW TO APPLY:
Candidates should send their CV (pdf) as well as a brief motivation letter to chris.ewels@cnrs-imn.fr (generic applications will not be treated) before July 14th 2022. They should also arrange for one letter of recommendation to be sent to the same address by their writer directly. The position begins in September 2022 but can start earlier if required. There is no closing date, the post is open until successfully filled. There is no restriction on candidate nationality but any candidate must pass governmental pre-screening imposed at the French partner site.
Outstanding candidates are sought for a cross-disciplinary, joint modelling-experimental PhD, based half time in the Institute of Materials Jean Rouxel (Nantes, France) and the Jozef Stefan Institute (Ljubljana, Slovenia). The candidate will build on our earlier success developing molecular nanocarbon qubits, and move towards developing a fully operational quantum computer using molecular monolayer of azafullerene complexes as qubits, with read-write capability provided by nitrogen-vacancy defect centres embedded in diamond substrates. This challenging target will be achieved through experimental substrate preparation and characterisation at the JSI along with magnetic spin coherence studies of azafullerene complexes (EPR, NMR, …). Computer modelling at Nantes will explore new molecular crystal structures, spin distribution (hyperfine coupling parameters, etc), molecular surface self-organisation and rebonding, using a range of modelling techniques such as density functional theory, xTB, and potentially machine learning approaches. The project will involve close collaboration with experimental organic chemistry colleagues in Germany and Greece, and synchrotron visits to ELETTRA in Trieste.
JOB REQUIREMENTS:
Successful candidates should hold a MSc degree in Physics, Chemistry, or Materials Science (or similar). Good knowledge of English, both written and oral, is compulsory. Experience with linux and python is an advantage. They will need to be flexible and adaptable, able to work in different environments (different countries and laboratories, at ease with both experimental and theoretical modelling work).
ABOUT THE GROUPS:
With a staff of about 1050, the JSI is Slovenia’s leading scientific research institute, whose world leading reputation covers a broad spectrum of natural sciences, life sciences and engineering. The IMN is one of France’s primary materials research laboratories run by the CNRS national research organisation at Nantes University in west France. Both groups have international reputations in nanocarbon (notably fullerene) materials, and long experience of successfully collaborating and publishing together. Both have a range of other international collaborations which the candidate will be expected to participate in.
CONTRACT DETAILS:
The position is jointly funded for three years; half funded by the JSI Slovenia and half by the “LUMOMAT” network in Nantes. Salary at each partner will follow the legal scale for research positions in the local country. French funding comes from the LUMOMAT network and the candidate can be additionally entered for a competitive salary boost based on CV (four such boosts of €2500 are offered at PhD start to the pool of new LUMOMAT students, with more offered at the end of Year 2). If successful the student will receive a joint PhD from both Nantes and Ljubljana Universities. The language of the PhD is English (given the joint funding arrangement, non-English speakers cannot be considered for the post), with opportunities to learn and work in Slovenian and French at the local sites if of interest. Additional scientific and soft-skill training courses will be provided as part of the PhD.
HOW TO APPLY:
Candidates should send their CV (pdf) as well as a brief motivation letter to chris.ewels@cnrs-imn.fr (generic applications will not be treated) before July 14th 2022. They should also arrange for one letter of recommendation to be sent to the same address by their writer directly. The position begins in September 2022 but can start earlier if required. There is no closing date, the post is open until successfully filled. There is no restriction on candidate nationality but any candidate must pass governmental pre-screening imposed at the French partner site.
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Women in Computational Chemistry - HITS gGmbH
https://www.h-its.org/2020/07/17/women-in-computational-chemistry/
https://www.h-its.org/2020/07/17/women-in-computational-chemistry/
HITS gGmbH
Women in Computational Chemistry - HITS gGmbH
The Journal of Chemical Information and Modeling (JCIM) published a special issue on “Women in Computational Chemistry” in May 2019 to address ...
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Registrations are open (closing tomorrow!)
The event is not free but does have online and in-person seats available.
https://pasc22.pasc-conference.org/
https://www.youtube.com/watch?v=iNQr67w0c9c
The event is not free but does have online and in-person seats available.
https://pasc22.pasc-conference.org/
https://www.youtube.com/watch?v=iNQr67w0c9c
pasc22.pasc-conference.org
PASC22 | PASC22
After years there is a new Avogadro 2 release
What's new:
* Insert DNA/RNA dialog @ghutchis (#909)
* Render close contacts @aerkiaga (#898)
* Create new layer from selection @ghutchis (#899)
* Tweak the mesh lighting .. now lights "from the top" @ghutchis (#880)
* Add an initial config widget to set mesh colors and opacity @ghutchis (#877)
* Import and retain space group information @ghutchis (#875)
* Write Gaussian cube files @ghutchis (#873)
* Add plugin to focus or unfocus selection @aerkiaga (#868)
* Implement close contact perception logic @aerkiaga (#862)
* Add formal charge to atom property tables @ghutchis (#839)
* Add support for formal charges @aerkiaga (#831)
* Add setting to reverse direction of scroll-to-zoom @ghutchis (#778)
* Tweak icons for label editor and selection @ghutchis (#776)
* Add tooltips to tools @ghutchis (#777)
* Add label editor to create custom labels @serk12 (#740)
* Add a copy graphics action
https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.96.0
What's new:
* Insert DNA/RNA dialog @ghutchis (#909)
* Render close contacts @aerkiaga (#898)
* Create new layer from selection @ghutchis (#899)
* Tweak the mesh lighting .. now lights "from the top" @ghutchis (#880)
* Add an initial config widget to set mesh colors and opacity @ghutchis (#877)
* Import and retain space group information @ghutchis (#875)
* Write Gaussian cube files @ghutchis (#873)
* Add plugin to focus or unfocus selection @aerkiaga (#868)
* Implement close contact perception logic @aerkiaga (#862)
* Add formal charge to atom property tables @ghutchis (#839)
* Add support for formal charges @aerkiaga (#831)
* Add setting to reverse direction of scroll-to-zoom @ghutchis (#778)
* Tweak icons for label editor and selection @ghutchis (#776)
* Add tooltips to tools @ghutchis (#777)
* Add label editor to create custom labels @serk12 (#740)
* Add a copy graphics action
https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.96.0
GitHub
Release Avogadro 1.96.0 · OpenChemistry/avogadrolibs
Changes
We are pleased to announce the latest release of Avogadro, including piles of bug fixes and feature enhancements, including contributions from @aerkiaga as part of Google Summer of Code.
Th...
We are pleased to announce the latest release of Avogadro, including piles of bug fixes and feature enhancements, including contributions from @aerkiaga as part of Google Summer of Code.
Th...
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