[molpro-user] compile molpro for more than 20 state MRCI calculation
babinch at gmail.com
Wed Mar 26 19:18:31 GMT 2014
Dear MOLPRO users.
I'm trying to calculate over 20 state MRCI calculation.
Official distribution of pre-built binary support states up to 20, so I
tried compile myself with following condition
Intel Composer XE 2013 sp1 ( ifort / icc / mkl )
./configure -auto-ga-mpich -mpp -i8 -ifort -icc
After complete compile without any warning/error, It seems all right.
But when I do some MRCI calculation, which was successfully done by
pre-built binary version of MOLPRO, after several CI iteration, this kind
of error pops out
Internal expansion vectors linearly dependent.
Smallest eigenvalue of S: -0.4910381E-15. Vector removed
Catastrophic failure in diagonalization(hsdel)
The expansion set has become singular
So I tried compile with nearly all kind of combination of these
( gfortran / gcc
ifort / icc
intel-mkl / blas library from apt-get / ./configure -noblas
on ./configure set maximum state per state 20/25 )
but error continued.
Could somebody post CONFIG file generated by ./configure for single
Maybe pre-built binary's CONFIG file will be very helpful, I guess.
Sincerely, Yeongrok Gim
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