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/

https://www.youtube.com/user/LookingGlassUniverse
————————————————-
If you are a teacher looking to provide some good content about quantum mechanics to your students or if you are someone trying to grasp concepts about the topic, this channel is a great start.

https://www.schrodinger.com/schrodinger-online-learning
————————————————————————————-

INTRODUCTION TO MOLECULAR MODELING IN DRUG DISCOVERY
A Schrödinger Online Course

Exotic superconducting state lurks at an astonishingly high magnetic field
https://physicstoday.scitation.org/do/10.1063/PT.6.1.20191017a/full/

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

Arrows is a service put online by EMSL, the creators of Nwchen. It allows you to submit Nwchen jobs by just sending your input to arrows@emsl.pnnl.gov.

EMSL Arrows - NWChem
http://www.nwchem-sw.org/index.php/EMSL_Arrows

Molecular structure predicted by early Nobel Laureate found after a century
https://m.phys.org/news/2019-10-molecular-early-nobel-laureate-century.html

Mystery of whether or not kekulene is superaromatic unravelled after 41 years | Research | Chemistry World
https://www.chemistryworld.com/news/mystery-of-whether-or-not-kekulene-is-superaromatic-unravelled-after-41-years/4010548.article

[1910.10677v1] Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
https://arxiv.org/abs/1910.10677v1

Scientists confirm a new 'magic number' for neutrons
https://m.phys.org/news/2019-10-scientists-magic-neutrons.html

Handbook of Computational Chemistry - 2nd Ed.

A Guide to Molecular Mechanics and Quantum Chemical Calculations - Warren J. Hehre

A neural net solves the three-body problem 100 million times faster - MIT Technology Review
https://www.technologyreview.com/s/614597/a-neural-net-solves-the-three-body-problem-100-million-times-faster/

Researchers uncover an anomaly in the electromagnetic duality of Maxwell Theory
https://m.phys.org/news/2019-10-uncover-anomaly-electromagnetic-duality-maxwell.html

Using computational chemistry to produce cheaper infrared plastic lenses
https://m.phys.org/news/2019-10-chemistry-cheaper-infrared-plastic-lenses.html

Paul Dirac and the Nobel Prize in Physics: Physics Today: Vol 72, No 11
https://physicstoday.scitation.org/doi/10.1063/PT.3.4342