Physicists Just Captured The First-Ever Footage of a Molecule's Spectacular Rotation
https://www.sciencealert.com/quantum-movie-captures-the-ultrafast-rotation-of-a-molecule-for-the-first-time

Researchers produce first-ever videos of chemical synthesis at atomic resolution
https://phys.org/news/2019-08-first-ever-videos-chemical-synthesis-atomic.html

Physicists Finally Nail the Proton’s Size, and Hope Dies | Quanta Magazine
https://www.quantamagazine.org/physicists-finally-nail-the-protons-size-and-hope-dies-20190911/

'Poor man's qubit' can solve quantum problems without going quantum
https://phys.org/news/2019-09-poor-qubit-quantum-problems.amp

Any book, paper or software that you want? Just ask for it in the chat! 😉

Even Huge Molecules Follow the Quantum World's Bizarre Rules | WIRED
https://www.wired.com/story/even-huge-molecules-follow-the-quantum-worlds-bizarre-rules/

Fixing a Failure of Density Functional Theory :: ChemViews Magazine :: ChemistryViews
https://www.chemistryviews.org/details/ezine/11129442/Fixing_a_Failure_of_Density_Functional_Theory.html

2000 atoms in two places at once: A new record in quantum superposition
https://m.phys.org/news/2019-09-atoms-quantum-superposition.html

Can we peek at Schrodinger's cat without disturbing it?
https://phys.org/news/2019-10-peek-schrodinger-cat-disturbing.amp

The fast dance of electron spins
https://phys.org/news/2019-10-fast-electron.amp

Quantum Chemistry Breakthrough: DeepMind Uses Neural Networks to Tackle Schrödinger Equation | Synced
https://syncedreview.com/2019/09/18/quantum-chemistry-breakthrough-deepmind-uses-neural-networks-to-tackle-schrodinger-equation/

ABC of DFT.pdf

👆This is ABC of DFT by Professor Burke. An insightful and easy take on Density Functional Theory

Nwchem 7 is almost here. The new version have greatly improved GPU support.
https://github.com/nwchemgit/nwchem/blob/release-7-0-0/release.notes.7.0.0

👆Gaussian 2016 for Linux

A new public release of GAMESS is now available on our distribution server.


https://www.msg.chem.iastate.edu/GAMESS/download.html


Release notes are now distributed with the source: $GMS_DIR/RELEASE.md (it is a markdown file - view with a markdown viewer or any text editor).


There will be NO windows binary release. The next windows binary release is planned for June 30, 2020.


Please use our public issue tracker to report any problems:

https://github.com/gms-bbg/gamess-issues


September 30, 2019 R2 Public Release

GAMESS

Multiconfiguration Pair-Density Functional Theory (MCPDFT). MCPDFT combines MCSCF and DFT approaches [1,2]. In MC-PDFT, an MCSCF wave function is used to calculate the kinetic energy, electron–nuclear attraction the Coulomb classical electron-electron repulsion contributions to the total energy; the remaining exchange−correlation energy comes from an on-top density functional. Various attempts have been made to combine MCSCF and DFT methodology to get an affordable yet accurate method to treat strongly correlated systems. Most of the previous methods encountered two problems: 1) double counting of electron correlation, as MCSCF contains some amount of dynamic correlation which is counted again if one simply adds a correlation energy computed from a correlation functional to the MCSCF energy, and 2) the incompatibility of available functionals developed for Kohn-Sham theory with the spin densities of a multiconfigurational wave function. An attempt has been made in MC-PDFT method to avoid these two problems. The first problem is avoided by using only the kinetic, electron-nuclear and Coulomb interaction terms of the MCSCF energy, with the remaining part of the energy calculated through on-top energy functional. The second problem is solved by introducing translated Kohn-Sham density functionals that depend on the on-top pair density and the total density in contrast to the alpha and the beta density dependence of KS-DFT functionals [1,3]. See PDFTYP in the $CONTRL group. (#182) (Andrew Sand and Prachi Sharma of University of Minnesota)

[1] Li Manni, G.; Carlson, R. K.; Luo, S.; Ma, D.; Olsen, J.; Truhlar, D. G.; and Gagliardi, L. J. Chem. Theory Comput. 2014, 10(9), 3669-3680.

[2] Gagliardi, L.; Truhlar, D. G.; Li Manni, G; Carlson, R. K.; Hoyer, C. E.; Bao, J. L. Acc. Chem. Res. 2016, 50(1), 66-73

[3] Carlson, R. K.; Truhlar, D. G.; Gagliardi, L. J. Chem. Theory Comput. 2015, 11( 9), 4077-4085.

New keyword TRNSD in $TDDFT group that allows property computations on the transition density for the transition from the ground state to the state IROOT. This allows one - for example - to calculate PDCs from the electric potential of the transitions density as proposed by the TrESP method [1]. (#174) (Christian Friedl of Johannes Kepler University Linz)

[1] Madjet, M. E.; Abdurahman, A.; Renger, J. Phys. Chem. B 2006, 110 (34), 17268–17281.

Along with a few minor fixes:

GAMESS

Fix parallel FMO gradient issue (#202) (C. Bertoni of Argonne National Laboratory)

Fix issue in shared-memory Fock matrix code (#198) (#204) (V. Mironov of Lomonosov Moscow State University)

Fix SLB bug in FMO OMP (#197) (V. Mironov of Lomonosov Moscow State University)

Fix floating point execption trap in EFMO for ./tests/efmo/exam03-serial (#195) (C. Bertoni of Argonne National Laboratory)

Change TDTYP to TDDFT in $FMO group. (#180) (C. Bertoni of Argonne National Laboratory)

Software related changes:

GAMESS

Updated Windows 64 support (#190) (S. Leang of EP Analytics)

New GMS_DDI_COMM options: serial and serial-debug. Useful for serial calculations and/or debugging. (#189) (#174) (Christian Friedl of Johannes Kepler University Linz)

Aggregation of array limits into Fortran module mx_limits. (#178) (C. Bertoni of Argonne National Laboratory)

LIBCCHEM

Improve IBM Power 64 (Summit) support in LIBCCHEM. (#172) (D. Poole of Iowa State University)

Modularization of LIBCCHEM build process. (#169) (D. Poole of Iowa State University)

Essentials Of Computational Chemistry Theories And Models -Christopher Cramer.pdf

Frank Jensen-Introduction to Computational Chemistry-Wiley (2017).pdf

Scientists reveal mechanism of electron charge exchange in molecules
https://m.phys.org/news/2019-10-scientists-reveal-mechanism-electron-exchange.html

Researchers find bug in Python noscript may have affected hundreds of studies | Ars Technica
https://arstechnica.com/information-technology/2019/10/chemists-discover-cross-platform-python-noscripts-not-so-cross-platform/