PM6 how to
Francesco
francesc... at gmail.com
Fri Jul 18 16:11:35 UTC 2008
Hi to all,
trying to study a transition metal (Ru, Mn, Au) complex with the
electronic structure method PM6 I obtained this error message:
===== Routine Calling Stack =====
6 val_create_parsing
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 create_cp2k_input_reading
**** file created by ****
*
*** 17:53:09 ERRORL2 in input_enumeration_types:enum_c2i err=-300
***
*** invalid value for enumeration:PM6
***
*
*
*** 17:53:09 ERRORL2 in input_enumeration_types:enum_c2i err=-300
***
*** invalid value for enumeration2:PM6
***
*
WARNING non ionode asked for global logger
===== Routine Calling Stack =====
Looking for words in the input similar to the unknown:
'PM6'
I updated the source with CVS in June the 20th 2008
Follows my input.
Thanks in advance
Francesco
&FORCE_EVAL
METHOD QS
&DFT
&POISSON
POISSON_SOLVER WAVELET
PERIODIC NONE
&END POISSON
&QS
METHOD PM6
&SE
&END SE
&END QS
&SCF
EPS_SCF 1.0E-4
SCF_GUESS ATOMIC
MAX_SCF 2000
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 30.0 30.0 30.0
UNIT ANGSTROM
PERIODIC NONE
&END CELL
&COORD
...
xyz centered in the box
...
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT_NAME cp2k
RUN_TYPE WFN_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
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