Br and I basis set

David T amazing... at gmail.com
Wed Dec 7 15:19:04 CET 2011


for Br I found theese:

Br DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7
1
2 0 2 4 2 2 1
      1.737392738120  0.698849040883 -0.027829541950  0.408222406946
0.104199804352  0.735355883214
      0.995743043074 -0.178219675950  0.121124053665 -0.559269850657
-0.028681992792 -2.354878683630
      0.337588776628 -1.701043348622 -2.197717138458 -1.220407791913
-0.996384166266 -2.891234672063
      0.115887043391 -0.358131187327  1.946344639416 -0.708522727592
3.770311426725 -0.59250710744


Br GTH-PBE-q7
    2    5
     0.50000000    0
    3
     0.43803892    3     6.07855632     0.33049817    -1.23838226
                                       -2.44090020     3.19748924
                                                      -2.53792841
     0.45313561    2     2.45930381     0.52275313
                                       -0.61852985
     0.56771383    1     0.55926645

for Iodine it seems nothing is available. Thus I am trying to optimize
by my self but I have some difficult. I've started from the input
found here:

http://groups.google.com/group/cp2k/browse_thread/thread/434e6ce5db44dd25/b43ffaf49cc16e42?lnk=gst&q=basis+set#b43ffaf49cc16e42

&ATOM
NAME  F
RPRB  2.721
PPOT
OPTI  1.0D-8
ZVAL  9
ZEFF  7
LMAX  1
OCCU
1 2
1 5
MIXI  0.2
CONV  1.0D-14
ITER  200
IPPN  100
XCFN  PADE
&END

&BASIS
GAUS
6
       15.4309642052        6.5711763684        2.6219969372
1.0693496460
        0.4217042136        0.1640150222
1 2 3 4 5 6
6
       15.4309642052        6.5711763684        2.6219969372
1.0693496460
        0.4217042136        0.1640150222
1 2 3 4 5 6
&END

&POTENTIAL
    GOEDECKER
2                                    LMAX
      .218524651                                 RC
  2   -21.307361120     3.072869420   #C  C1 C2
      .195567211  1  23.584942110 H(s) 11
      .174268317  0 H(p) no projector
&END

but it doesn't work. It pushes out a lot of error so I am a bit lost.

 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword NAME in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword RPRB in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword PPOT in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword OPTI in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword ZVAL in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword ZEFF in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword LMAX in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword OCCU in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword 1 in section
ATOM                                  ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword 1 in section
ATOM                                  ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword MIXI in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword CONV in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword ITER in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword IPPN in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword XCFN in section
ATOM                               ***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
***
 *** unknown subsection BASIS of section __ROOT__
***
 *
 *
 *** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
***
 *** unknown subsection POTENTIAL of section __ROOT__
***
 *

 Looking for words in the input similar to the unknown:
   'POTENTIAL'

   keyword POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%RELATIVISTIC
   subsection POTENTIAL in section %__ROOT__%FORCE_EVAL%QMMM%PRINT
   keyword POTENTIAL in section %__ROOT__%FORCE_EVAL%SUBSYS%KIND
   subsection POTENTIAL in section %__ROOT__%FORCE_EVAL%SUBSYS%KIND
   keyword POTENTIAL in section %__ROOT__%FORCE_EVAL%SUBSYS%PRINT
%KINDS
   subsection POTENTIAL in section %__ROOT__%ATOM%PRINT
   subsection POTENTIAL in section %__ROOT__%ATOM
   enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC
%VDW_POTENTIAL for keyword POTENTIAL_TYPE
   enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC
%VDW_POTENTIAL for keyword DISPERSION_FUNCTIONAL
   subsection PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT
%XC%VDW_POTENTIAL
   enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%XC
%VDW_POTENTIAL for keyword POTENTIAL_TYPE
   enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%XC
%VDW_POTENTIAL for keyword DISPERSION_FUNCTIONAL
   subsection PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%XC
%VDW_POTENTIAL
   enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%PROPERTIES
%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL for keyword POTENTIAL_TYPE
   enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%PROPERTIES
%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL for keyword
DISPERSION_FUNCTIONAL

              CP2K failed to parse the input file.
              A full description of the input for this CP2K version
              can be generated using:

              cp2k.sopt --html-manual

              The manual for the latest version of CP2K is online
available:

              http://cp2k.berlios.de/manual

              If this input was an input of a previous version
              of CP2K, you can try to convert it with --permissive-
echo.
              However, this will just ignore the unknown keywords ...

 CP2K| Abnormal program termination, stopped by process number 0



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