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, click here.]

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)].

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