|
Hi,
with the code below, the UCCSD calcualtion
annonunces, after 7 iterations:
UNREASONABLE NORM. CALCULATION STOPPED
What does it mean? What is the likely reason for
that?
The actual norm printed in the 7th iteration is
3.38.
The program then exits with "ERROR EXIT" and
"Command exited with non-zero status
2".
Any help would be much appreciated.
Thanks!
Shai Ronen
--------------------------------------------------------------------------
memory,40,m
gprint,orbitals; geometry={
V1; V2,V1,r1;V3,V1,r1,V2,a } r1=2.169
ANG
a=59.0 basis={...}
rhf; wf,69,4,1; uhf; uccsd; |
