I wish to do optical rotation calculation with dft using aug-cc-pvdz, and the input is like QA test
dmo_tddft_cd_velocity except the basis line changed into
basis sperical
* library aug-cc-pvdz
END
The following error appears
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* aug-cc-pvdz on all atoms
NWChem DFT Module
-----------------
dft_rdinput: no ao basis 86
------------------------------------------------------------------------
dft_rdinput: no ao basis 86
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
dft_rdinput: no ao basis 86
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
current input line :
0:
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
For further details see manual section:
dft_rdinput: no ao basis 86
------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 86.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Can optical rotation calculation with dft use aug-cc-pvdz?
Very Best Regards!
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