[molpro-user] CCSD(T)/ccpvtz calculation -reg
Mano Priya
manoophys at gmail.com
Wed Jul 13 05:52:24 CEST 2016
Dear Molpro users,
I am trying to run CCSD(T)/cc-pvtz for a large
system which contain 24 atoms with open shell . The problem is when I try
to run, it ends with memory issue. Kindly help to solve this problem by
giving your suggestions. I have pasted the input below.
*** Title
memory,5500,m
gthresh,orbital=1.d-5
gprint,basis
gprint,orbital
geomtyp=xyz ! use cartesian coordinates xmol style
geometry={
24 ! Number of atoms
geometry specifications
BASIS=cc-pvTz
rhf
UCCSD(t)
---
I have pasted the error below
Eigenvalues of metric
1 0.698E-06 0.165E-05 0.476E-05 0.511E-05 0.910E-05 0.118E-04
0.273E-04 0.314E-04
Contracted 2-electron integrals neglected if value below 1.0D-13
I have increased the memory from 1000-5500, but still the job comes out
with error.
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