Howdy
I am having trouble running a optimization on the BSSE corrected surface at the CCSD level! The calculation halts during the last step of the numerical gradient. The same input deck works fine for methods were the gradient is calculated analytically.
The input is as follows.
start nh3_dimer
geometry
N 0.484527 -1.128184 0.000000
H 1.504236 -1.106726 0.000000
H 0.204013 -1.669120 0.817839
H 0.204013 -1.669120 -0.817839
H -0.194042 0.448600 0.000000
F -0.567768 1.321518 0.000000
end
basis
N library aug-cc-pvdz
H library aug-cc-pvdz
F library aug-cc-pvdz
bqN library N aug-cc-pvdz
bqH library H aug-cc-pvdz
bqF library F aug-cc-pvdz
end
bsse
mon nh3 1 2 3 4
mon hf 5 6
end
scf
vectors output scf.movecs
direct
UHF
end
task ccsd optimize
And the result.
-----------
CCSD Energy
-----------
Reference energy: -56.205129574960765
CCSD corr. energy: -0.222788365191552
Total CCSD energy: -56.427917940152319
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
Total 3.60 3.58 3.59 3.60 0.00
------------------------------------------------------------------------
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
Thank you in advance.... Michael.
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