Cholesky Decomposition error

Posted by Nicolas Suaud on September 30, 2008 at 15:19:56:

Hi,
I have an error with the Cholesky Decomposition. Does anybody have an idea of what it means.
Thanks

*******************************************************************************
* *
* Cholesky Decomposition of Two-Electron Repulsion Integrals *
* *
********************************************************************************

CHO_CHKDIA: diagonal too negative: 531 -2.14553694D-06
CHO_CHKDIA: shutting down Cholesky decomposition!

***
*** Error in Cholesky Core Routine
*** Message: Diagonal too negative in CHO_CHKDIA
*** Code : 104
***

Follow Ups:

Re: Cholesky Decomposition error Javier 16:47:08 3/16/09 (0)
Re: Cholesky Decomposition error Francesco Aquilante 17:18:44 9/30/08 (0)

Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi, : I have an error with the Cholesky Decomposition. Does anybody have an idea of what it means. : Thanks : ******************************************************************************* : * * : * Cholesky Decomposition of Two-Electron Repulsion Integrals * : * * : ******************************************************************************** : : CHO_CHKDIA: diagonal too negative: 531 -2.14553694D-06 : CHO_CHKDIA: shutting down Cholesky decomposition! : : *** : *** Error in Cholesky Core Routine : *** Message: Diagonal too negative in CHO_CHKDIA : *** Code : 104 : ***

[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]