Dear nwchem users,
I am trying to do a Raman calculation with nwchem-6.3. The calculation failed, so I went on to try the first example for Raman calculation in
QA/tests/h2o_raman_1/h2o_raman_1.nw
The test also fails with the following error message:
NWChem Dynamic CPHF Module
--------------------------
scftype = RHF
nclosed = 5
nopen = 0
variables = 720
num. vecs = 3
tolerance = 1.0D-04
max. iter = 50
SCF residual: 3.7447847917159877E-008
Iterative solution of linear equations
No. of variables 360
No. of equations 3
Maximum subspace 33
Convergence 1.0D-04
Start time 52.8
iter nsub residual time
---- ------ -------- ---------
dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1
File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
1 3 2.38D+00 57.3
------------------------------------------------------------------------
gasvd: failed*********
------------------------------------------------------------------------
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
Any help in resolving the error will be greatly appreciated.
Best regards,
Manohar
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