"Unreasonable Norm" problem with UCCSD.
Shai Ronen
sronen at post.tau.ac.il
Wed Sep 10 19:17:23 BST 2003
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;
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