bsse calculation input error

[Jae Eun Lee]

Dear all

Hi, I ran a simple bsse calculation with the input from nwchem website but I faced the following error:

 ------------------------------------------------------------------------

 bsse_input: unexpected eof                  911

 ------------------------------------------------------------------------

 input error at line   25: no terminating quote for string

  input_wghost "scf

 ..................

 ------------------------------------------------------------------------

  current input line :

    25:  input_wghost "scf

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

 There is an error in the input file

 ------------------------------------------------------------------------

the input file is the following:

title znwater

start znwater

echo

geometry noautoz units angstrom

  symmetry c1

  Zn -1.89334 -0.72741 -0.00000

  O -0.20798 0.25012 0.00000

  H -0.14200 1.24982 -0.00000

  H 0.69236 -0.18874 -0.00000

end

basis "ao basis"

  O library 6-31G

  Zn library 6-31G

  H library 6-31G

  bqO library O 6-31G

  bqZn library Zn 6-31G

  bqH library H 6-31G

end

charge 2

scf; direct; end

mp2; end

bsse

 mon metal 1

 charge 2

 input_wghost "scf; maxiter 200; end"

 mon water 2 3 4

end

task mp2 optimize

And I have taken this input from the nwchem website https://nwchemgit.github.io/TASK.html

I would really appreciate if someone could explain why this error appears. I believe the input is fine because end is present at the end of input_wghost. I am using nwchem 6.6.

kind regards

jae

[Edoardo Aprà]

The input_wghost line needs to have a backslash character "\" before each semicolon ";" character.

The documentation page on the website has been updated

https://nwchemgit.github.io/TASK.html#examples

[Jae Eun Lee]

Dear Edoardo

Thank you for the update and help!

kind regard

jae 

2021년 3월 25일 (목) 오전 1:58, Edoardo Aprà <edoard...@gmail.com>님이 작성:

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