MRCISD incosistency problem.


[ Molcas user's WWWBoard ]

Posted by Dawid Grabarek on February 17, 2014 at 17:56:44:

Hi,

I was trying to perform MRCISD caculations. My mrci, guga and motra sections looks like this:
&motra
jobiph

&guga
spin=1
nactel=6
inactive=19 0 0
active=6 0 0
ciall=0

&mrci
sdci
nrroots=5
roots
1 2 3 4 5
maxiterations=49

Now, I get an error saying that there an internal incosistency in my code:
Some internal inconsistency of the code was detected

Could you help me with this?
Best wishes,

Dawid Grabarek




Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


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