Can optical rotation calculation with dft use aug-cc-pvdz

xiongyan21 commented 5 years ago

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://www.nwchem-sw.org/index.php/NWChem_Documentation

There is an error in the specified basis set

For more information see the NWChem manual at http://www.nwchem-sw.org/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://www.nwchem-sw.org/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!

edoapra commented 5 years ago

I can't reproduce this failure. Replacing sto-3g with aug-cc-pvdz in dmo_tddft_cd_velocity.nw does work with the current master branch. Please do ATTACH (not COPY&PASTE) complete input and output files, otherwise this is not a useful bug report

xiongyan21 commented 5 years ago

Sorry, this is caused by the wrong spelling of "spherical" by "sperical". Now it seems that the obtained excited energies match those from the previous TDDFT calculation perfectly.

nwchemgit / nwchem