Fedora has packaged the GFN2-xTB semi-empirical method
Yes, Fedora Linux now have XTB packaged and ready to use.
https://bugzilla.redhat.com/show_bug.cgi?id=1848047

Best evidence yet for existence of anyons
https://phys.org/news/2020-07-evidence-anyons.amp

Albert Einstein the mediocre: Why the h-index is a bogus measure of academic impact
https://phys.org/news/2020-07-albert-einstein-mediocre-h-index-bogus.amp

New version of IGMPlot released
IGMPlot - A code using either promolecular or QM density with IGM-δg index for detecting and plotting interactions.
http://igmplot.univ-reims.fr/index.php

Semiconducting Graphene Ribbons Developed for Electronics and Quantum Computing – SciTechDaily
https://scitechdaily.com/semiconducting-graphene-ribbons-developed-for-electronics-and-quantum-computing/amp/

Einstein's grades 👀 - YouTube
https://m.youtube.com/watch?feature=youtu.be&v=2zwZsjlJ-G4

Structural Chemistry - Principles, Methods, and Case Studies

Mechanism maps predict chemoselectivity of NHC-catalysed transformations | Research | Chemistry World
https://www.chemistryworld.com/news/mechanism-maps-predict-chemoselectivity-of-nhc-catalysed-transformations/4012137.article

GAMESS June 30, 2020 R1 Public Release

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).

Windows binaries will become available at a later date (by the end of July).

Please use our public issue tracker to report any problems:

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

New Features:
GAMESS

The nuclear-electronic orbital (NEO) method package in GAMESS has been updated to include NEO-DFT capability with electron-proton correlation methods [1,2]. The epc17 functional is now available as a treatment for electron-proton correlation in a NEO-DFT calculation. The capability to calculate proton density on a set of grid points provided by the user has also been added. The documents NEO.DOC and NEOINP.DOC in the qmnuc/ folder have been updated to reflect these changes, but a brief summary follows. Electron-proton treatment is controlled by the NEODFT flag. Currently, the only available treatment is NEODFT=CS4 for epc17. Parameters for the functional [1,2] are specified by YANGA, YANGB, and YANGC. The flag IPRDEN=1 designates a run that will calculate proton density at specific Cartesian points (given by the user in $POINTS, see GAMESS input manual). All new input flags belong to the $NEO group. (#183) (P. Schneider of Yale University / Hammes-Schiffer Group)
[1] Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, S. Hammes-Schiffer, Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities, J. Chem. Phys., 147, 114113 (2017).
[2] K. R. Brorsen, Y. Yang, S. Hammes-Schiffer, Multicomponent density functional theory: impact of nuclear quantum effects on proton affinities and geometries, J. Phys. Chem. Lett., 8, 3488-3493 (2017).
MPI/OpenMP implementation for QM-EFP2 energy calculation. More specifically, the implementation is for QM-EFP2 exchange repulsion electron repulsion integrals (ERI) and corresponding Fock contribution construction, as well as QM-EFP2 Schwartz inequality screening subroutine. A QM-EFP2 test folder is created inside $GMS_DIR/tests/solvent (look in $GMS_DIR/tests/solvent/qm-efp2/exrep/mpiomp). The pre-existing $GMS_DIR/tests/exrep folder was moved inside $GMS_DIR/tests/solvent. (#207) (P. Xu and T. Sattasathuchana of Iowa State University)
QM-EFP improvements (#216) (P. Xu and T. Sattasathuchana of Iowa State University)
Use dynamic memory allocation for QM-EFP2 dispersion (EFAIDISP).
Post-HF methods, MP2 and Coupled-Cluster, now are interfaced with EFP2
New tests added to $GMS_DIR/tests/exrep
FMO 5.4 (#233) (D. G. Fedorov of the National Institute of Advanced Industrial Science and Technology Japan)
New Features
Multiple-level GDDI parallelization (A. Gaenko, S. Pruitt).
Analytic FMO-PCM Hessian (H. Nakata).
Long-range corrected DFTB (V. Q. Vuong and Y. Nishimoto).
New (so called partial) screening model for PIEDA/PCM.
Minimum energy crossing with FMO (D. Kaliakin).
Molecular electrostatic potential (MEP) with PCM (V. Mironov).
Improvements
Improved error diagnostic for host lookup in DDI.
Acceleration improvements for FMO3.
Dimer data stored in FMO for later reuse.
Some improvements in SCC of DFTB (Y. Nishimoto).
Some non-minimal basis sets are enabled for HF-3c (K and Ca).
Acceleration for the old (local) screening in FMO/PCM.
FMO-MP2 runs enabled for fragments without valence electrons (Ca2+ etc).
RUNTYP=OPTIMIZE for FMO now does not stop when PROJCT fails.
Parallelized nuclear contributions to MEP.
FMO-DFT and HF-3c with PIEDA now print all components clearly.
Cleanup of FMO output.
Fixes

Array declaration issue in FMO (a compiler error for some compilers).
Trap undeclared SCFTYP in open-shell FMO.
FMO/FDD/PCM had a bug with RESPPC.
MODGAM=8 did not work with FMO-DFTB/PCM (Y. Nishimoto).
Coordinate units were wrong for printing tesserae data in FMO/PCM.
RI-MP2 ignored SCSPT option.
FMO/AP/PCM has a major memory bug.
Total binding for modmol options did not add solvent screening in FMO/PCM.
FMO-MP2/AP had a major bug for dimer calculations.
Divisions by zero in DFTB are removed. (Y. Nishimoto).
FMO-UDFT incorrectly calculated the electron count.
FMO-TDDFT had a major bug for iexcit(2)=1.
TDDFT overwrote exchange fraction.
Pople integrals used undeclared variables.
LAPACK KDIAG=5 was fixed.
FMO 5.4 patch (#268) (D. G. Fedorov of the National Institute of Advanced Industrial Science and Technology Japan)
Patch DDI to stop warnings during compilation (define prototypes).
Enable the first row of transition metals in HF-3c.
Describe FMO/FRET in the manual.
Remove symlink for DFTB parameters folder
Rename DFTB parameters folder
Adjust DFTB test inputs
Additional of revised M11 functional for DFT energy and gradients DFTTYP=REVM11. (#244) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
REVM11 reference
Interface to LIBXC for ground-state DFT (#274) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Requires GCC compiler > 5.0
Build process
./config (answer yes to LIBXC build option)
./tools/libxc/download-libxc.csh
make ddi
make libxc -j$(nproc)
make modules
make -j$(nproc)
See $LIBXC for usage in docs-input.txt
MPI and MPI+OpenMP implementation of QM-EFP2 electron repulsion integral schemes (Rotated axis (sp and spd) and ERIC) (#310) (P. Xu and T. Sattasathuchana of Iowa State University).
QM-EFP ERI scheme can be controlled by INTTYP in $CONTRL:
INTTYP=best (default)
INTTYP=rotaxis
INTTYP=Eric
INTTYP=rysquad
Tests
MPI implementation: $GMS_DIR/tests/solvent/qm-efp2/exrep/
h2o_acetone_efpqm.rys.inp
h2o_acetone_efpqm.rotaxis.inp
h2o_acetone_efpqm.eric.inp
MPI+OpenMP implementation: $GMS_DIR/tests/solvent/qm-efp2/exrep/mpiomp/
h2o_meoh_qmefp.rys.inp
h2o_meoh_qmefp.rotaxis.inp
h2o_meoh_qmefp.eric.inp
Spin-flip Occupation Restricted Multiple Active Space (ORMAS) energy and gradients (#316) (J. Mato of Iowa State University)
CITYP=SFORM or CITYP=SFDET when ALDET code is used.
Test inputs in $GMS_DIR/tests/sformas
J. Mato, M. S. Gordon, A general spin-complete spin-flip configuration interaction method, Phys. Chem. Chem. Phys., 20, 2615-2626 (2018)
J. Mato, M. S. Gordon, Analytic Gradients For The Spin-flip ORMAS-CI Method: Optimizing Minima, Saddle Points, And Conical Intersections, J. Phys. Chem. A, 123, 1260-1272 (2019)
Nudge Elastic Band Release 3 (#319) (S. Koseki of Osaka Prefecture University, Japan)
See tools/neb/README.NEB.md for more information
Updates to OpenMP threaded RI-MP2 code (#330) (#361) (B. Q. Pham of Iowa State University)
Converts energy code from F77 to F90
Optimize (E)FMO/RIMP2 performance for systems there the biggest dimer fits into single process memory
EFMO dispersion tweaks (#372) (A. Gunina of Iowa State University)
Initial interface for LibAccInt (#378) (B. Westheimer of Iowa State University)

LIBCCHEM

Decoupling of LIBCCHEM RI-MP2 and DF-HF. The LibCChem RI-MP2 code can be run using different GAMESS HF drivers. (#371) (D. Poole of Iowa State University)

Added my_ipcrm noscript to $GMS_DIR/bin to help clean up user's semaphores (do not use when running multiple GAMESS calculations on same compute nodes)
Software documentation changes (#379) (S. Leang of EP Analytics):
INTRO.DOC -> docs-intro.txt
INPUT.DOC -> docs-input.txt
TESTS.DOC -> docs-tests.txt
REFS.DOC -> docs-references.txt
PROG.DOC -> docs-prog.txt
IRON.DOC -> docs-hardware.txt
Attribution format has changed. Split list for individuals and their affiliated organization listed in alphabetical order. GAMESS banner has also slightly changed.

LIBCCHEM

Link C++ bindings to LIBCCHEM builds using OpenMPI and removed -lcublas_device flag from linking. (#367) (K. Keipert of NVIDIA)
LIBCCHEM build improvements (#368) (D. Poole of Iowa State University)
Remove -march=native flag in CMake build noscript
Stub additional routines in ga.src

Along with a few minor fixes:
GAMESS

Resolve floating point exceptions (FPE) in GAMESS:
Numerical exception in DFTB: tests/dftb/parallel/exam04.inp (#192) (Y. Nishimoto of Kyoto University)
Overflow when running $GMS_DIR/tests/dftb/raman.inp (#220) (C. Friedl of Johannes Kepler University Linz)
Overflow in RPBE and RPBEX (#224) (C. Friedl of Johannes Kepler University Linz)
FPE in quanpo.src by clearing ENALL(1:42) before GSUMF(2410,ENALL,42) (#228) (C. Friedl of Johannes Kepler University Linz)
Issues uncovered with -finit-real=snan (#245) (#248) (#249) (#250) (#278) (C. Friedl of Johannes Kepler University Linz)
FPE in H0 (impacts: M08-HXC, M08-HX, M08-SOC, M08-SO, M11-C, M11, M11-LC, M11-L, MN12-L, MN12-SX, MN15, MN15-L, REVM11) (#285) (C. Friedl of Johannes Kepler University Linz)
Issues associated with un-initialized variables (#347) (#342) (C. Friedl of Johannes Kepler University Linz)
Fix scaling parameters in tddfun.src (#236) (S. Leang of EP Analytics)
Fix segfaults for Intel 18/19 in efmo.src (#201) (I. Rostov of National Computational Infrastructure at the Australian National University)
Additional TD-DFT tests added to $GMS_DIR/tests/tddft/parallel (#237) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Fix H, I orbital output if AIMPAC=.T. (#211) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Adjust variable array sizing found in basg3x.src, dftbhs.src, ecp.src, efmogrd.src, and qfmm.src (#253) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Common block alignments (#246) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Increase parameter limits in mx_limits.src: mxcpuefp, mxefmopts, mxefmoppts (#256) (S. Leang of EP Analytics)
Resolve issue with FMO Hessian calculations (#267) (V. Mironov of Lomonosov Moscow State University)
Resolve issue with DC-RHF when OpenMP is enabled. (#321) (C. Bertoni of Argonne National Laboratory)
Resolve OOB issues in dftbsk.src, efinp.src, and gmcpt.src (#327) (T. Sattasathuchana of Iowa State University)
Resolve issues with MC-PDFT code (#312) (#356) (A. O. Lykhin of University of Minnesota Twin Cities)
Resolve UHF/UDFT wavefunction output (#331) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Resolve ATTRIBUTES directive discrepancy in mod_1e_primitives.src (#328) and omp_int1.src (#345) (C. Bertoni of Argonne National Laboratory)
Fix memory allocation issue in inputb.src (#351) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Re-enabled kinetic bond order and bond order printing during a QUAO procedure (#376) (J. L. Galvez Vallejo of Iowa State University)

LIBCCHEM

No fixes to report.

Software related changes:
GAMESS

Ability to write arrays as numpy files (#193) (C. Friedl of Johannes Kepler University Linz)
Update bin/create-install-info.py to support --ddi_comp==serial-debug (#209) (C. Friedl of Johannes Kepler University Linz)
Update rungms to check of LD_LIBRARY_PATH exists in the user's environment (#212) (C. Friedl of Johannes Kepler University Linz)
ENTRY statement replacement in dftgrd.src (#215) (L. Carrington of EP Analytics)
Define MATHLIBS for cray-xc targets (#227) (C. Bertoni of Argonne National Laboratory)
Update documentation for DAREAD and IODA (#221) (C. Bertoni of Argonne National Laboratory)
Add .gitattributes for proper syntax highlighting in .src files (#230) and C-shell noscripts (#282) (#311) (C. Friedl of Johannes Kepler University Linz)
Remove CR LF endings in tddxce.src (#238) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Intel 2019 support:
Compilers (#255) (S. Leang of EP Analytics)
Intel MPI (#279) (C. Bertoni of Argonne National Laboratory)
Add DDI stubs for serial and serial-debug compilations. (#263) (S. Leang of EP Analytics)
Address linking issue with OpenMP builds of GAMESS (#290) (C. Bertoni of Argonne National Laboratory)
Adjust line-endings (dos2unix) for several files (#297) (S. Leang of EP Analytics)
path/to/file.inp support for rungms (#307) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Remove EQUIVALENCE statements in GAMESS source files (#308) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Common block to modules for HERMIT, WERMIT, and XYZCHI (#284) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Common block to modules to non-threaded DFT code (#318) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences):
CM05; CM06; CM08; CSOGGA; FUNLIB; METGGA; CBECKE; SCTAX; CLYPC; CVWNC; CP86CF; CPBE0; CPW91C; CX3LYP; CPW91L; CTPSSH; SCPBES; CPKZB; SCAEDF; SCAOPC; SCLGIL; SCPFRE; SCPZ81; SCRPBE; B97TYP; SLPBEC, NLRC; DFTDH; DFTCAM.
DFTEXC was split to two modules: XDERIX and CDERIX.
Patches from NCI ANU for issues encountered using Fujitsu fortran compiler (#258) (I. Rostov of National Computational Infrastructure at the Australian National University)
Makefile changes (#322) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Resolve build issues for mac64 targets (#323) (E. Guidez of University of Colorado Denver)
Update Travis-CI to used GNU 4.9.4 as baseline GNU compiler version for GAMESS testing (#324) (S. Leang of EP Analytics)
Update GCC build support (#328) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Enable the running of serial tests calculations in parallel using multi-threading (#341) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Clean up config noscript (#357) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Build fixes/enhancements for ibm64 target (Summit)
Use of environmental variables in config (#360) (S. Leang of EP Analytics)
Resolve compiling issues (#333) (#326) (S. Leang of EP Analytics) (#374) (I. S. Gerasimov of A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences)
Address field separator (#301) (S. Leang of EP Analytics)
Build enhancements (#346) (S. Leang of EP Analytics)
Added GMS_HPC_SYSTEM_TARGET to enable conditional paths in GAMESS build and launch noscripts for specific systems (e.g., generic (default), onyx, theta, summit, hokulea, qcengine)
Added --system_target flag to create-install-info.py

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

***FREE Book - Mathematical Methods for Molecular Science***
http://sites.bu.edu/straub/mathematical-methods-for-molecular-science/

Physicists take stop-action images of light-driven molecular reaction
https://phys.org/news/2020-07-physicists-stop-action-images-light-driven-molecular.html

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

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