GENNBO license details

GENNBO Functionality

GENNBO implements most capabilities of the full NBO 5.0 program suite as described on the NBO website. These include determination of

natural atomic orbitals (NAOs)
natural bond orbitals (NBOs)
natural localized MOs (NLMOs)

as well as the associated valence descriptors:

NPA (atomic charges and orbital populations)
NRT (resonance structures, weightings, bond orders) valence descriptors

GENNBO-supported options include all keywords except those explicitly requiring interactive communication with the host electronic structure system (viz., $DEL deletions, NEDA, NCS, NJC).

GENNBO, ADFNBO, and ADF

The ADF binary directory contains the GENNBO executable and another executable, ADFNBO. ADFNBO is needed to prepare a GENNBO input file from an ADF binary output file. Using the GENNBO executable is possible only if NBO is enabled in your license file by SCM. There is no license checking in ADFNBO.

GENNBO license details

You basically have two options:

If you already have a GENNBO executable, you can immediately use ADFNBO to prepare a FILE47 ASCII input file for GENNBO and use your own GENNBO executable. In this case, there is no need for a license from SCM.
If you do not have access to GENNBO already, you can contact SCM to enable the gennbo executable, which is included in the ADF2004 and later distributions. It is not possible to order GENNBO from SCM without a valid ADF license or ADF purchase order. After your GENNBO order, the small one-time charge for GENNBO will be added to your next regular invoice for ADF. After your order, GENNBO will be enabled immediately on all of the machines included in your license file. You will also get access to an NBO manual in electronic form that explains in detail how GENNBO can be used and how the output should be interpreted. You will not receive source code for GENNBO, nor a diskette or CD, nor a paper copy of the NBO manual. The license is perpetual but does not include support from SCM for GENNBO itself. It does not entitle you to new versions of GENNBO that the authors of NBO may release. SCM has only checked that a small test calculation for ADFNBO and GENNBO works properly on the supported platforms. The price for GENNBO excludes VAT, if applicable. Contact SCM with any questions you may have.

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