Molcas Forum

rayinyin

Member

Registered: 2020-02-26

Posts: 1

How to change the value of SPAN factor for Cholesky decomposition?

Dear all:
I am doing CASSCF calculation on some Ln compound.
I use ANO-RCC basis set and cholesky decomposition
of 2-e integrals. However, the calculation quit at the
SEWARD module and the error message is something
like "too negative diagonal elements".
I searched the mannual and find that this could be that
the default value (1.0d-2) of SPAN factor for Cholesky
decomposition is too low. Thus I want to increase this
value and I add  the following in the &SEWARD

span
0.1

However the MOLCAS quit immediately and showing that
the input file is error. I also tried to use only one line of
"span=1.0d-1" or "span=0.1". But they are all te same.

I don't know what the problem is. Please give me a hand.

                                                             Bing

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: How to change the value of SPAN factor for Cholesky decomposition?

Please show your complete input and error.