[molpro-user] segmentation violation error in Spin-Orbit coupling calculation

Xing Chen littlestarchen at gmail.com
Thu Feb 4 14:24:31 GMT 2010


Dear all,

I want to calculate the spin-orbit coupling between singlet and triplet
states of one molecule with 36 atoms which are all list in the first two
lines in the element period table using Breit-Pauli operator.The program
was running normally until it runs the spin-orbit integral evalution.The
error message appeared as follows:
The following spin-orbit components are calculated:
The following spin-orbit components are calculated:

Operator Symmetry

LSX 1
LSY 1
LSZ 1
Integral cutoff: 0.10E-06
0:Segmentation Violation error, status=: 11
0: ARMCI aborting 11 (0xb).
tmp =
/export/home/xchen/pdir//usr/local/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_x86_64_tcgmsg.exe.p
Creating: host=c0101, user=xchen,
file=/usr/local/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_x86_64_tcgmsg.exe,
port=38220

I have no idea about how to solve this problem. Could some one help me?




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