bsse energy: rtdb put of nopen failed
Clicked A Few Times
6:36:23 AM PDT - Tue, Jun 3rd 2014
Hello,

I am attempting to predict excited state transitions for two base pairs.

But I am getting the error:
Quote:hhg

bsse_energy: rtdb_put of nopen failed 0
bsse_energy: rtdb_put of nopen failed        0

bsse_energy: rtdb_put of nopen failed        0

bsse_energy: rtdb_put of nopen failed        0

bsse_energy: rtdb_put of nopen failed        0

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

An error occured in the Runtime Database

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

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


I cannot find a solution to this on the internet. where this is the input file:

Quote:hhg
echo
memory total 3998 mb
start C_C
title "C_C"
charge 0
geometry units angstroms print xyz
N 19.728 20.931 21.72900
C 19.705 20.366 20.48000
H 19.460 19.320 20.37000
C 19.986 21.095 19.37600
H 19.969 20.622 18.39300
C 20.307 22.483 19.57500
N 20.599 23.249 18.53900
H 20.824 24.224 18.67800
H 20.594 22.864 17.60400
N 20.329 23.028 20.79600
C 20.039 22.274 21.89400
O 20.050 22.741 23.03900
N 16.845 24.630 23.13000
C 16.863 23.482 22.38500
H 16.639 22.535 22.85400
C 17.159 23.506 21.06500
H 17.175 22.578 20.49300
C 17.452 24.792 20.48600
N 17.756 24.887 19.20500
H 17.961 25.788 18.79900
H 17.781 24.058 18.62600
N 17.434 25.910 21.22100
C 17.129 25.859 22.54800
O 17.104 26.870 23.26000
H 19.52178 20.37847 22.51730
H 16.62832 24.58427 24.08927
end

basis
 * library sto-3g
end

dft
 xc ssb-d

 noio

 direct
end

tddft
cis

nroots 10

notriplet
end

bsse
mon Cfive 1 2 3 4 5 6 7 8 9 10 11 12 25

mon Cthree 13 14 15 16 17 18 19 20 21 22 23 24 26
end

scratch_dir scratch

task tddft energy


This is a small debugging input (hence STO-3G) How can I solve this?

Forum Regular
9:38:31 AM PDT - Wed, Jun 4th 2014
Hi,

The underlying problem is that the BSSE functionality currently does not recognize TDDFT as a valid theory. I'll see if there is a quick fix for this.

Huub

Clicked A Few Times
9:49:09 AM PDT - Wed, Jun 4th 2014
Quote:Huub Jun 4th 4:38 pm
Hi,

The underlying problem is that the BSSE functionality currently does not recognize TDDFT as a valid theory. I'll see if there is a quick fix for this.

Huub

thank you very much!

Forum Regular
12:55:33 PM PDT - Wed, Jun 4th 2014
Hi,

Please apply the following patch:
1) cd $NWCHEM_TOP
2) wget http://nwchemgit.github.io/images/Tddft-bsse.patch.gz
3) gzip -d Tddft-bsse.patch.gz
4) patch -p0 < Tddft-bsse.patch
5) recompile
This will result in an executable that lets you do the calculation you specified. You will also have to change the basis set block. At the moment you are only specifying basis functions for the dimer atoms. You will also need to specify basis functions for the ghost atoms in the monomer calculations:

   basis

       bqC library C sto-3g

       bqH library H sto-3g

       bqO library O sto-3g

       bqN library N sto-3g

      * library sto-3g

   end

The next thing to worry about is what your calculation actually means. E.g. with 5 states (ground state + 4 excited states) on each monomer you can generate 25 different dimer states. As implemented the code will calculate the same number of states for the monomers and the dimer. Mapping the combinations of monomer states to dimer states is not something the code can do automatically so you will have to do this by hand. I assume that can be expected to work only with weak interactions between the monomers (but otherwise the BSSE is probably not the most important error anyway).

Finally the functional you are using includes Grimme's dispersion corrections. These are based on a force field that has been optimized for the ground state only. Also, you will need the patch http://nwchemgit.github.io/images/Disp-bsse.patch.gz that fixes the combination of Grimme dispersion corrections and BSSE calculations.

Huub

Clicked A Few Times
6:49:11 AM PDT - Thu, Jun 5th 2014
Unable to apply patch
Hi Huub,

I installed and run NWChem through debian (via Ubuntu's software center) so I don't have $NWCHEM_TOP, how can I apply these two patches with this installation? I don't see any useful information about this in the output file.

sorry I'm a bit of a rube with this,
-Dave

Forum Regular
12:30:37 PM PDT - Thu, Jun 5th 2014
Hi Dave,

I assume that Debian will just install an NWChem executable (I would be surprised if by default they would work of a source code distribution). In that case you cannot apply the patch to your installation. However there are two alternatives:
1. Get the latest development snapshot from the Download page and compile NWChem yourself (you will only need to apply the first patch to that source code, the second patch is already included).
2. Get the source code directly from the source code repository (then you need not apply any patches).
For option 1 there are compilation instructions in the documentation (I recommend using the build_nwchem script as I guess that is easiest). For option 2 I can provide instructions, just send me an email at Hubertus dot vanDam at pnnl dot gov.

Best wishes, Huub


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