[molpro-user] compile molpro for more than 20 state MRCI calculation

김영록 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

Ubuntu 12.04
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
multi-core workstation?
Maybe pre-built binary's CONFIG file will be very helpful, I guess.

Sincerely, Yeongrok Gim
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