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

Researchers diffract a beam of organic molecules
https://phys.org/news/2020-07-diffract-molecules.amp

0504 - Kohn-Sham Density Functional Theory

0505 - Density Functional Theory Local Density Approximation

0506 - Density Functional Theory Generalized Gradient Approximation

0507 - Density Functional Theory Adiabatic Connection (Hybrid Functionals)

0508 - Density Functional Theory Performance

***Q-Chem Webinar***
GPU Computing with Q-Chem and BrianQC
Register free: https://register.gotowebinar.com/register/3364836942451206928

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