Hi
I'm trying a calculation using a pseudopotential that has a odd number of
electrons in the core. And I'm using GAMESS.
As far as I can see the GAMESS don't accept that given the wrong
multiplicity for calculation.
Example
Using a f function for europium an f 7 element.
My pseudopotential include all 7 f unpaired electron. The valence shell
has a closed shell.
For the calculation, as I set the unpaired electron inside the core and
the valence has a closed shell, I expect the multiplicity as been singlet.
However, the program seems to read the total number of electron before
assigning the pseudopotential, what causes the calculation to stop due to
the wrong multiplicity.
Is there anyone has any idea about how may I fix this?

Leadscope Announces the = Availability of the Database Builder Software and Free ToxML Editor = Software

Columbus, Ohio– Leadscope announces the availability of the Leadscope Database Builder software. The = Database Builder software converts legacy toxicity data into an electronic format = using the database standard and controlled vocabulary (ToxML). The ToxML is = used to construct FDA databases by Leadscope, Lhasa Limited and the U.S. FDA = under their Cooperative Research & Development Agreement. By using = the standardized ToxML vocabulary, institutions will be able to combine their toxicity = data with data from the FDA.

The initial Version 1.0 of the Database Builder allows customers = to create electronic databases using the standardized ToxML for Genetic = toxicity, Chronic/Subchronic and Repro-Developmental toxicity studies. = Future ToxML vocabularies to be completed include Neurotoxicity, = Developmental-Neurotoxicity, Carcinogenicity, Skin Sensitization and Acute toxicity. ToxML will also = be expanded to environmental endpoints.

Loftus Lucas, Leadscope’s CEO, said, “Providing a = tool which allows organizations to convert their legacy data into a = standardized format which is being used by the FDA, will greatly enhance the usability of an organization’s toxicity information. Once combined with the FDA’s data, an organizations data may be ready for SAR analysis, = data mining or prediction model building.”

To promote the use of ToxML, Leadscope is offering a free = software product called the Leadscope ToxML Editor. This product allows you = to enter a single compound and single study at a time for all the same = toxicity endpoints available in the Database Builder. The editing = functionality of the ToxML Editor is exactly the same as the commercial Database = Builder. Interested organizations may download this free software by visiting = Leadscope’s website at www.leadscope.com/toxmledit= or.

Leadscope is available to provide consulting services to assist = an organization in converting their legacy toxicity information. Special = discounts are provided to academic or governmental organizations. Interested parties should contact Leadscope.

For further information on this new product or to request = on-line demonstrations with a Leadscope scientist contact info .. leadscope.com. =

Contact:

Michael Conley

Leadscope, Inc.

1393 Dublin Road

Columbus, Ohio 43215

Phone: 614-675-3768

Fax: 614-675-3732

Email: info .. leadscope.com