Sorry for the flood of messages, but those are all new features of the latest GAMESS release
***Release of MOPAC with INDO/S semiempirical Hamiltonian***All,
The latest public release of MOPAC (available to academics for free use from http://openmopac.net/) newly includes the INDO/S semiempirical Hamiltonian, which has parameters designed to reproduce excited-state energies at the CIS level and can cheaply model states with large double-excitation character using CISD or MRCI. The code also includes COSMO solvent corrections, including state-specific excited-state corrections for all INDO/CI approaches in the code.
A pre-print with more details on the code is available at https://doi.org/10.26434/chemrxiv.12639974
Best,
Rebecca Gieseking
gieseking-.-brandeis.edu
The latest public release of MOPAC (available to academics for free use from http://openmopac.net/) newly includes the INDO/S semiempirical Hamiltonian, which has parameters designed to reproduce excited-state energies at the CIS level and can cheaply model states with large double-excitation character using CISD or MRCI. The code also includes COSMO solvent corrections, including state-specific excited-state corrections for all INDO/CI approaches in the code.
A pre-print with more details on the code is available at https://doi.org/10.26434/chemrxiv.12639974
Best,
Rebecca Gieseking
gieseking-.-brandeis.edu
figshare
A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States
We have incorporated the semiempirical INDO/S Hamiltonian into a new release of MOPAC2016, which has long been at the forefront of semiempirical quantum chemical methods (SEQMs). Our new code enables the calculation of excited states using the INDO/S Hamiltonian…
***FREE Book - Mathematical Methods for Molecular Science***
http://sites.bu.edu/straub/mathematical-methods-for-molecular-science/
http://sites.bu.edu/straub/mathematical-methods-for-molecular-science/
In what operational system do you run your calculations?
Anonymous Poll
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Physicists take stop-action images of light-driven molecular reaction
https://phys.org/news/2020-07-physicists-stop-action-images-light-driven-molecular.html
https://phys.org/news/2020-07-physicists-stop-action-images-light-driven-molecular.html
phys.org
Physicists take stop-action images of light-driven molecular reaction
Kansas State University physicists have taken extremely fast snapshots of light-induced molecular ring-opening reactions—similar to those that help a human body produce vitamin D from sunlight. The ...
Wave-particle duality in action—big molecules surf on their own waves – Ars Technica
https://arstechnica.com/science/2020/07/wave-particle-duality-in-action-big-molecules-surf-on-their-own-waves/?amp=1
https://arstechnica.com/science/2020/07/wave-particle-duality-in-action-big-molecules-surf-on-their-own-waves/?amp=1
Ars Technica
Wave-particle duality in action—big molecules surf on their own waves
Heavy molecules reveal wave-like properties after scattering from light beam.
I am happy to announce the release of OSRA 2.1.1.
OSRA (Optical Structure Recognition Application) is a tool for converting
images of molecules into SDF, SMILES and many other chemical formats.
Images can be pictures of single molecules or complete PDF documents with multiple pages of text and graphics. In addition to molecules OSRA can also recognize reactions, as well as simple polymers.
The improvements in this version:
- Improved processing of PDF files.
- Improved reaction recognition.
- Updated poppler dependency to 0.73.0.
- Updated OpenBabel dependency to 3.0.0 (please use the patched version available from OSRA website).
The new version is available at osra.sf.net
OSRA (Optical Structure Recognition Application) is a tool for converting
images of molecules into SDF, SMILES and many other chemical formats.
Images can be pictures of single molecules or complete PDF documents with multiple pages of text and graphics. In addition to molecules OSRA can also recognize reactions, as well as simple polymers.
The improvements in this version:
- Improved processing of PDF files.
- Improved reaction recognition.
- Updated poppler dependency to 0.73.0.
- Updated OpenBabel dependency to 3.0.0 (please use the patched version available from OSRA website).
The new version is available at osra.sf.net
Researchers diffract a beam of organic molecules
https://phys.org/news/2020-07-diffract-molecules.amp
https://phys.org/news/2020-07-diffract-molecules.amp
phys.org
Researchers diffract a beam of organic molecules
A team of researchers from Austria, Germany, and the U.K. has succeeded in diffracting a beam of organic molecules. In their paper published in the journal Physical Review Letters, the researchers describe ...
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0504 - Kohn-Sham Density Functional Theory
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0505 - Density Functional Theory Local Density Approximation
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0506 - Density Functional Theory Generalized Gradient Approximation
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0507 - Density Functional Theory Adiabatic Connection (Hybrid Functionals)
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0508 - Density Functional Theory Performance
***Q-Chem Webinar***
GPU Computing with Q-Chem and BrianQC
Register free: https://register.gotowebinar.com/register/3364836942451206928
GPU Computing with Q-Chem and BrianQC
Register free: https://register.gotowebinar.com/register/3364836942451206928
What is your field of expertise?
Anonymous Poll
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24%
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13%
Metallorganic
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Biologic
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Drug design
25%
Material design
Run small calculations online for free using WebMO: https://www.webmo.net/demoserver/cgi-bin/webmo/login.cgi
Physicists find misaligned carbon sheets yield unparalleled properties
https://phys.org/news/2020-07-physicists-misaligned-carbon-sheets-yield.amp
https://phys.org/news/2020-07-physicists-misaligned-carbon-sheets-yield.amp
phys.org
Physicists find misaligned carbon sheets yield unparalleled properties
A material composed of two one-atom-thick layers of carbon has grabbed the attention of physicists worldwide for its intriguing—and potentially exploitable—conductive properties.
Where do you live?
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1%
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7%
South America
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0601 - Solvation Models Chemical Phenomena
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0602 - Solvation Models Explicit Solvent