Hi! I am LEX from Mexico and I am a newer NWChem user
I try to get the wavelength absorption by a tddft calculation.
title "TDDFT naftalimida opt freq y energia"
start energsim
scratch_dir /tmp
permanent_dir /LUSTRE/home/quimica/jlgm/usuarios/lex/nwchem_nafta/fluo_pbe0/8
memory 1500 Mb
echo
-
geometry nafta units angstroms
C -1.23282707 -0.26404337 0.00000000
C -2.41499245 0.43627337 0.00000000
C -2.40728670 1.83903144 0.00000000
C -1.21926425 2.52408704 0.00000000
C 0.01409807 1.83692301 0.00000000
C 0.00364973 0.41858820 0.00000000
H -3.34385377 -0.11986220 0.00000000
H -3.34529492 2.37905738 0.00000000
H -1.21279752 3.60791032 0.00000000
C 1.25747695 2.50592721 0.00000000
C 2.43523504 1.80351272 0.00000000
C 2.42228085 0.40068367 0.00000000
C 1.22994983 -0.28219257 0.00000000
H 1.26696874 3.58972802 0.00000000
H 3.38117160 2.32950372 0.00000000
H 3.34314431 -0.16857726 0.00000000
C -1.25814625 -1.74045919 0.00000000
C 1.23356976 -1.75877237 0.00000000
N -0.01672762 -2.35261760 0.00000000
O 2.23725356 -2.43726540 0.00000000
O -2.27165299 -2.40418433 0.00000000
H -0.02408855 -3.36277857 0.00000000
end
set geometry "nafta"
set tolguess 1e-7
basis spherical
* library "6-311++G(2d,2p)"
end
dft
XC pbe0
GRID fine
iterations 100
DIRECT
end
-
tddft
CIS
FREEZE atomic
NOTRIPLET
TARGET 1
TARGETSYM c2v
SYMMETRY
NROOTS 1
end
but unfortunately appear a error mesage:
3: WARNING:armci_set_mem_offset: offset changed 0 to 4198400
1: WARNING:armci_set_mem_offset: offset changed 0 to 4198400
2: WARNING:armci_set_mem_offset: offset changed 0 to 4198400
tddft_iguess: too many roots requested 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
tddft_iguess: too many roots requested 1
Can anyone help me? I mean,
|