From NWChem
Viewed 3097 times, With a total of 1 Posts


1:02:48 PM PDT  Fri, Apr 22nd 2011 

Hi,
I'm trying to run dft with BSSE correction.
Firstly, I wanted to test a simple system of Gd3+ and H2O interactions.
I seemed fine for the first four dft runs
such as [Gd3+H2O], [G3+], [Gd3+ghost H2O] and [H2O].
However, once it got to the point of calculation between H2O and ghost Gd3+,
it died with an error message of
"dft_inpana: negative no. of electrons ? 18".
I doubt that there are some problems in calculation with atoms with "ecp" basis,
since similar calculation with neutral or cationic Na has no problem in BSSE.
It would be very appreciated if someone helped this problem.
Input file ====================================
echo
title bssebq
start bssebq
scratch_dir ./scratch
permanent_dir ./scratch
charge 3
geometry noautoz
symmetry c1
Gd 0.00257245 0.01251597 3.12708552
O 0.00109882 0.00155421 1.05737837
H 0.00208036 0.79190602 1.66072605
H 0.00355400 0.78094426 1.67088586
end
basis "ao basis"
Gd library "CRENBL ECP"
O library 321g
H library 321g
bqGd library Gd "CRENBL ECP"
bqO library O 321g
bqH library H 321g
end
ecp
Gd library "CRENBL ECP"
bqGd library Gd "CRENBL ECP"
end
dft
xc b3lyp
odft
mult 8
iterations 500
tolerances tight
decomp
mulliken
end
driver
maxiter 200
end
bsse
mon metal 1
charge 3
mon water 2 3 4
input "dft\; mult 1\; end"
end
task dft optimize
================================




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


Forum Vet
Threads 4
Posts 597


4:58:17 PM PDT  Fri, Apr 22nd 2011 

This seems to be a bug. I think you should be fine if you remove the line "bqGd library Gd "CRENBL ECP"" from the ecp block.
Bert
Quote: Apr 22nd 8:02 pmHi,
I'm trying to run dft with BSSE correction.
Firstly, I wanted to test a simple system of Gd3+ and H2O interactions.
I seemed fine for the first four dft runs
such as [Gd3+H2O], [G3+], [Gd3+ghost H2O] and [H2O].
However, once it got to the point of calculation between H2O and ghost Gd3+,
it died with an error message of
"dft_inpana: negative no. of electrons ? 18".
I doubt that there are some problems in calculation with atoms with "ecp" basis,
since similar calculation with neutral or cationic Na has no problem in BSSE.
It would be very appreciated if someone helped this problem.
Input file ====================================
echo
title bssebq
start bssebq
scratch_dir ./scratch
permanent_dir ./scratch
charge 3
geometry noautoz
symmetry c1
Gd 0.00257245 0.01251597 3.12708552
O 0.00109882 0.00155421 1.05737837
H 0.00208036 0.79190602 1.66072605
H 0.00355400 0.78094426 1.67088586
end
basis "ao basis"
Gd library "CRENBL ECP"
O library 321g
H library 321g
bqGd library Gd "CRENBL ECP"
bqO library O 321g
bqH library H 321g
end
ecp
Gd library "CRENBL ECP"
bqGd library Gd "CRENBL ECP"
end
dft
xc b3lyp
odft
mult 8
iterations 500
tolerances tight
decomp
mulliken
end
driver
maxiter 200
end
bsse
mon metal 1
charge 3
mon water 2 3 4
input "dft\; mult 1\; end"
end
task dft optimize
============================================



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