Bug Fixes, Updates, and Related Announcements
[Current NBO 6.0/NBOView 2.0/NBOPro 6.0 license holders can obtain updated
download packages at any time by using the download procedure and code
that was originally provided. For a detailed listing of
major and monor code modifications in the current NBO 6.0 distribution,
October 13, 2014 (for all NBO 6.0 users):
Some unusual BCP/NBCP failures (involving, e.g., IRC species far
from equilibrium) and other orthonormality issues (involving, e.g.,
bonding hybrids of extreme overlap that sometimes lead to significant
differences from previous NBO versions) have been corrected.
September 22, 2014 (for all PC-Windows NBO 6.0 users):
Improved NBO 6.0 binaries for PC-Windows are now available that incorporate
BLAS and LAPACK library support
and other improvements to significantly enhance computational performance.
September 1, 2014 (for all NBO 6.0 users):
In implementing LAPACK compatibility, some algorithmic inconsistencies were
discovered in matrix transformations between nonorthogonal and orthogonal sets
that sometimes led to small normalization
or energy errors for nonorthogonal PN(X)O sets (X = A, B, LM) in recent NBO5/6
versions. Such errors may primarily affect details of PNBO visualizations or PNLMO
energy evaluations (as required, e.g., for STERIC analysis) in highly extended basis
sets. The corrected code now insures correct normalization of all nonorthogonal
basis sets, which in turn introduces slight differences between, e.g., NAONBO and
PNAOPNBO transformation coefficients that were previously assumed to be identical
in certain basis transformation sequences.
February 6, 2014 (for all NBOView 2.0 and NBOPro 6.0 users):
Failures in recognizing open- vs. closed-shell character in newer PLOT
files generated by NBO6 have been repaired.
February 4, 2014 (for all NBO 6.0 and NBOPro 6.0 users):
A fatal "XTRACT: logic error" condition that sometimes occurred in
NRT or $CHOOSE analysis of species with extremely polar bonds has been repaired.
November 26, 2013 (for NBOPro 6.0 users only):
A process-conflict error that interrupted certain nonstandard
NBOSearch sequences has been repaired.
October 17, 2013 (for PC-Windows NBO 6.0 users only):
NBO 6.0 binaries for PC-Windows are again available on the order form. The
revision makes provision for Bq ghost atoms and larger (>50) NRT reference
sets, and is compatible with all recent PC-windows versions
(XP, Vista, W7, W8).
October 3, 2013 (for PC-Windows NBO 6.0 users only):
Replacement NBO 6.0 binaries for PC-Windows are being temporarily removed
from the website order form until a compilation/DLL issue is resolved. Check
back frequently for availability of the corrected PC binary NBO 6.0 product.
September 26, 2013 (for NBOView 2.0, NBOPro 6.0 users):
Due to compiler-dependent COSINE and SINE intrinsic functions,
user-specified reorientations of the NBOView contour plane
often led to unpredictable results when angles were input in degees
rather than radians. The corrected coding
now makes degree-based I/O of angles consistent throughout
the NBOView 2.0 and NBOPro 6.0 programs.
September 19, 2013 (for all NBO6 users):
Errors in PLOT, NJC, and NBCP output arising from inconsistencies
in normalization of Gaussian primitives from different ESS hosts
have been eliminated. The current code renormalizes GTOs as necessary
to insure consistent results for all ESS hosts.
July 25, 2013 (for GAMESS users only):
To correct for inconsistencies in the GAMESS treatment of
spherical basis functions (see FAQ 24), NBO6 now constructs
a replacement Fock matrix (of full Cartesian basis dimensionality) that
minimizes (as far as possible) certain unphysical pathologies
of NEDA decomposition and other inconsistencies of analyzing
GAMESS calculations with spherical basis functions. GAMESS
calculations with Cartesian basis functions are unaffected,
and users are strongly advised to use default Cartesian bases
in preference to the ISPHER=1 $CONTRL group option.
July 12, 2013 (for G09 users only):
A "MaxX" memory limitation in the initial G09/NBO6 interface,
which prevented execution of some larger jobs, has now been
eliminated in the current NBO6 download distributions.
June 24, 2013 (for Windows users only):
NBO6W binaries are again available on the website order form. Corrected
download packages are also available to those who purchased NBO6W
licenses prior to the June 8, 2013 announcement below. The current
NBO6W distribution includes corrected Portland Group
binaries, as discussed in the following announcement. Note that
the G09, Rev. D.01 route card must include both the nbo6-specific
form of the POP keyword (e.g., pop=nbo6read) as well as
an EXTERNAL keyword pointing to the gaunbo6.bat interface file (e.g.,
external="c:\g09w\gaunbo6.bat"). (The necessity to include
an EXTERNAL keyword will be corrected in the next minor
revision of the Gaussian program.)
June 24, 2013 (for all NBO 6.0 users):
Unpredictable compiler-dependent G09/NBO6 errors were found
to occur in interactive applications requiring multiple ESS
and/or NBO6 read-write operations on shared communication files,
apparently due to incompatible file-OPEN and file-SHARE
conventions under different compilers. Accordingly, all
NBO 6.0 binaries have now been re-compiled with Portland Group
compilers, to insure maximum compatibility with ESS binaries
(currently, G09, Molpro) that support unlinked ESS/NBO6
interactivity. Users of NBO 6.0 source code are
advised to employ the same compiler for NBO6 as for the
intended ESS host program.
June 8, 2013 (for Windows users only):
The original download packages for PC-Windows
binary versions of NBO6 unfortunately
lacked the required "gaunbo" utility that
sets environmental variables to interface with
G09 Rev. D.01. The PC-Windows versions of NBO6
are therefore unavailable from the website order form
until further notice. Earlier
purchasers of binary NBO6 for PC-Windows should check this link
frequently for availability of the corrected package.
June 4, 2013 (for all NBO 6.0 users):
Equations and text of the
"NCU: Natural Cluster Unit Analysis" documentation
(Sec. B.19, p. B-188ff of the NBO 6.0 Manual)
have been corrected to conform to actual NBO 6.0
program implementation. The program output was also altered
to include the full table of tau(A,B) "natural binding index"
(NBI) values and to display the full table of
NCU decompositions [rather than the incorrectly restricted range
0 < tau(NCU) < 1 of the original distribution]. See the
NBO 6.0 Manual website link for further detail, and
find the updated NBO 6.0 program code in the current
download packets of the website order form. A corresponding
erratum [J. Comp. Chem. 34, 2134 (2013)]
has been provided for the
original published NBO6 program description
[J. Comp. Chem. 34, 1472 (2013)].