Author Topic: Re: eht for ion Rb  (Read 4880 times)

yuniawan

  • Newbie
  • *
  • Posts: 7
  • Karma: +0/-0
Re: eht for ion Rb
« on: October 29, 2015, 05:55:53 am »
dear. I always filed making structure of RbNH3, i will simulate ion Rb in NH3 liquid.
i use this coordinates
$coord
    0.00000000000000      0.00000000000000      4.00000000000000      rb
    0.00000000000000      0.00000000000000      0.00000000000000      n
    0.00000000000000      1.77067701000000     -0.72376659000000      h
    1.53446076000000     -0.88439364000000     -0.72376659000000      h
   -1.53446076000000     -0.88439364000000     -0.72376659000000      h
$user-defined bonds

but always file in EHT process, the message is like here

---------------
...
...
reading orbital data 4S(DZ)  from file /usr/local/tm/basen/n .


PGFIO-F-231/formatted read/unit=9/error on data conversion.
 File name = /usr/local/tm/basen/n    formatted, sequential access   record = 1058
 In source file rdmo.f, at line number 276
-------------------

basisset of NH3 should be DZP or DZP (dunning) becouse we have match the result with experimental data
 I have changed basisset of Rb with several types but always stuck with the same message above.

below is my define
-------------------

rbnh3
sy c1
a coord
*
no
b "n" "h" DZP(Dunning)
file basisdzpd.tbs
file basisdzpd.tbs
b "rb" Def2-SVP
file basisdefsvp.tbs
ecp "rb" Def2-ECP
file basisdefsvp.tbs
*
eht
y
y
1
y
prop

6

y
netto
*

*
scf
thi
99999
99999
iter
3000

drv
-sec -dip -pol
*
*
*
*
-------------

can you give any idea? thanks. ( It have been three month   I faced this problem)

uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 419
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #1 on: October 29, 2015, 12:33:24 pm »
Hello,

where do you run define on? Is it a Windows system or a Linux machine? The error seems to stem from Windows, but the path is Unix style...

Could be a problem with DOS/Unix formatted ASCII files - so if you run in under Linux but have the basis set files from Windows, you should first run dos2unix in /usr/local/tm/basen/ for all files there.

Regards,

Uwe

yuniawan

  • Newbie
  • *
  • Posts: 7
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #2 on: October 29, 2015, 03:38:20 pm »
i run under linux. When i use different ion such potassium with similar coordinat everything goes normaly.

uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 419
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #3 on: October 29, 2015, 04:20:49 pm »
Hello,

if DZP(Dunning) is the name of the basis set as you get it from the EMSL basis set library https://bse.pnl.gov/bse/portal, then I wonder how this one looks like for Rb. Could you post the basis set here? Does it include ECPs?

Regards,

Uwe

yuniawan

  • Newbie
  • *
  • Posts: 7
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #4 on: October 29, 2015, 10:36:41 pm »
For Rb i use def2-svp or lanl2dz ecp basis set. I take it from emsl also. DZP dunning only for nh3.

uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 419
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #5 on: October 30, 2015, 09:52:19 am »
Hi,

define is not able to read in the file, so there seems to be something wrong with it. Please do post the file here. We  will then probably be able to reproduce the error.

Regards,

Uwe

yuniawan

  • Newbie
  • *
  • Posts: 7
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #6 on: October 30, 2015, 04:04:40 pm »
this is a file coord consit of RbNH3 coordinates

$coord
   -0.00000900000000     -0.67251400000000      0.00000000000000      rb
   -0.00000900000000      2.38987600000000      0.00000000000000      n
    0.94928000000000      2.71735600000000      0.00000000000000      h
   -0.47445000000000      2.71825600000000      0.82183500000000      h
   -0.47445000000000      2.71825600000000     -0.82183500000000      h
$user-defined bonds
$end

below is content of my define, I used lanl2dz ecp for Rb and DZP for  N and H


rbnh3
sy c1
a coord
*
no
b "n" "h" DZP
file basis.tbs
b "rb" LANL2DZ ECP
file basis.tbs
ecp "rb" LANL2DZ ECP
file basis.tbs
*
eht
y
y
1
y
prop

6

y
netto
*

*
scf
thi
99999
99999
iter
3000

drv
-sec -dip -pol
*
*
*
*

i make a file which name is basis.tbs and it contain basis set of RbNH3

$basis
*
h DZP
*
    3  s
     12.98511484             0.0310449       
      1.95908134             0.2173262       
      0.44403649             0.7516287       
    1  s
      0.11282695             1.0000000       
    1  p
      0.80305095             1.0000000       
*
n DZP
*
    5  s
   6711.76398036             0.0019838       
   1029.56088507             0.0148619       
    234.62552896             0.0761291       
     65.08616322             0.2866453       
     20.68134371             0.7108440       
    2  s
      7.35948620             0.7617357       
      2.86133058             0.2682842       
    1  s
      0.75772555             1.0000000       
    1  s
      0.22278085             1.0000000       
    4  p
     26.95312900             0.0185616       
      6.01777874             0.1165761       
      1.76062640             0.3816428       
      0.56064983             0.6412379       
    1  p
      0.17525619             1.0000000       
    1  d
      0.89591019             1.0000000       
*
rb LANL2DZ ECP
*
    3  s
      1.4570000             -1.0617406       
      0.9400000              1.1722125       
      0.2706000              0.7437008       
    4  s
      1.4570000              0.5052174       
      0.9400000             -0.5718404       
      0.2706000             -0.6835308       
      0.0366000              1.1136477       
    1  s
      0.0155000              1.0000000       
    3  p
      3.3000000             -0.0729417       
      0.5985000              0.6321782       
      0.2067000              0.4707426       
    2  p
      0.1947000             -0.1250552       
      0.0318000              1.0438206       
    1  p
      0.0124000              1.0000000       
*

  $ecp
*
rb LANL2DZ ECP
*
   ncore =  28   lmax =    3
f-ul
     -0.0364362        0    879.5983664       
    -20.8033052        1    142.0188695       
   -115.4661910        2     40.9346882       
    -42.5061293        2      9.9084802       
     -5.5247889        2      3.1556041       
s-ul
      2.9747910        0     70.9807215       
     36.1170435        1     38.6949807       
    152.2741068        2     15.9082035       
     53.7151906        2      3.7152659       
p-ul
      4.9551026        0     93.3058684       
     24.2726236        1     47.1221370       
    215.2341411        2     48.8050640       
    151.6687666        2     14.3784949       
     33.8750280        2      3.0547807       
d-ul
      3.0465224        0     33.0477430       
     29.4243624        1      9.9601880       
     33.4431808        2      3.7403577       
     11.1029460        2      0.8124208       
*
  $end

if you change the ion Rb with others (ex. K or Cs) with same coordinates using any basisset then we will not find this errors.   

uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 419
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #7 on: October 30, 2015, 05:09:59 pm »
Hi,

the older version I was able to use (without digging in backups) was Turbomole 5.10

With the define version of version 5.10 the input was done without errors using your basis set file. An energy calculation also worked, see attached output.

I'd recommend to use a new Turbomole version. define from the latest version can be used if you download the TmoleX client version which includes everything that is necessary to generate input files:

http://www.cosmologic.de/tmolex-client

Regards

Uwe

yuniawan

  • Newbie
  • *
  • Posts: 7
  • Karma: +0/-0
Re: eht for ion Rb
« Reply #8 on: November 02, 2015, 02:24:45 pm »
thanks a lot, it seem the problem is solved as your advice.