I am trying to use the TDDFT module in NWChem 6.8 and after the SCF procedure I am getting an error that I don't quite understand. I looked through the previous posts and I found that someone else had a similar problem using TDDFT in NWChem 6.1. The suggestion was that perhaps the number of roots requested was too high - but from reading the post it was clear if this truly was the problem. Any help would be greatly appreciated.
Kristina
My input file:
memory total 16 Gb
restart tddft_S2exc
dft
xc b3lyp
maxiter 500
direct
end
tddft
cis
nroots 50
singlet
triplet
civecs
end
task tddft energy
And then the error that I receive at the end of the SCF procedure.
Spin multiplicity : 1
Number of AO functions : 8558
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-07
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.20
Slater Exchange Functional 0.80 local
Becke 1988 Exchange Functional 0.72 non-local
Lee-Yang-Parr Correlation Functional 0.81
VWN I RPA Correlation Functional 0.19 local
TDDFT Information
-----------------
Calculation type : Tamm-Dancoff TDDFT
Wavefunction type : Restricted singlets & triplets
No. of electrons : 3680
Alpha electrons : 1840
Beta electrons : 1840
No. of roots : 50
Max subspacesize : 14000
Max iterations : 100
Target root : 1
Target symmetry : none
Symmetry restriction : off
Algorithm : Optimal
Davidson threshold : 0.10D-03
Memory Information
------------------
Available GA space size is 4221727932 doubles
Available MA space size is 1072942916 doubles
Length of a trial vector is 12361120
Algorithm : Disk-based single tensor contraction
Max subspace size reduced from 14000 to 33
Too small a subspace 33
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Too small a subspace 33
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current input line :
22: task tddft energy
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