Problem with t2 Norm in MP2 calculations
I am doing MP2 calculations for a rather large system, a hydrocarbon on top of a metal cluster.
When computing the potential vs. distance curves everything works fine for large distances.
When the distance gets smaller, I get on the MP2-level the following errror message:
---------------------------------------------
Multipassing necessary in transformation. To avoid, increase memory by 3195515025 words
Integral transformation finished. Total CPU:******* sec, npass= 5 Memory used: 979.16 MW
Memory needed for MP2: 1.13 MW
UNREASONABLE NORM. CALCULATION STOPPED
Norm of t2 vector: 53.77169283 P-energy: -3.32278637
Reference energy -1303.594849374982
Correlation energy -3.322786371429
!MP2 ENERGY -1306.917635746411
ERROR EXIT
CURRENT STACK: MAIN
----------------------------------------------------------------------------------------
At the same time, the SCF-calculations converges fine. When I decrease the distance further, the t2-norm gets even larger.
Does anyone have an idea? Could this arise from linear dependencies in the basis set?
Any advice will be appreciated. Thank you.
Christof W�ll
------------------------------- Prof. Dr. Christof W�ll Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum
Tel : ++49(0)234-322-5529 E-Mail: [EMAIL PROTECTED]
Fax : ++49(0)234-3214-182 WWW: http://www.pc.ruhr-uni-bochum.de
-------------------------------
