Some problems with RASSI program

Posted by Ungur Liviu on May 12, 2007 at 13:17:16:

Dear MOLCAS Team!

I have some problems with RASSI, when doing an embedded cluster calculation. I calculated the cluster without external field (but using some ECP), and everything worked fine. When I included several shells of point charges (XFIELD), I received a strange message at the RASSI level.

Here it is the error mesage:

*********************************************************** *
* Location: AixWr *
* File: TDMFILE *
*
* Premature abort while seeking the file Invalid argument*
* Condition: rc < 0 *
* Actual : -1< 0 *
* Stop Module: rassi at Sat May 12 12:43:11 CEST 2007 /rc= 97 --- *
***********************************************************

I gave as input for RASSI integrals from Seward and JOBIPH files. What is this TDMFILE ? How can I get it? Did I missed some keyword at an earlier stage?

Thank you in advance!
Sincerelly yours,
Ungur Liviu

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Comments:
: Dear MOLCAS Team! : I have some problems with RASSI, when doing an embedded cluster calculation. I calculated the cluster without external field (but using some ECP), and everything worked fine. When I included several shells of point charges (XFIELD), I received a strange message at the RASSI level. : Here it is the error mesage: : : *********************************************************** * : * Location: AixWr * : * File: TDMFILE * : * : * Premature abort while seeking the file Invalid argument* : * Condition: rc < 0 * : * Actual : -1< 0 * : * Stop Module: rassi at Sat May 12 12:43:11 CEST 2007 /rc= 97 --- * : *********************************************************** : I gave as input for RASSI integrals from Seward and JOBIPH files. What is this TDMFILE ? How can I get it? Did I missed some keyword at an earlier stage? : Thank you in advance! : Sincerelly yours, : Ungur Liviu

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