I am getting an error message while trying to calculate excitation energies for a polyaromatic hydrocarbon with up to 4 or 5 rings. I optimized the geometry separately first, and am now attempting to run TDDFT with BNL. I've tried changing some options around and reading the manual (I'm using 6.3 software) but I am not sure where to specify how many states at a time. I am brand new to NWChem, so I'm sure there is a simple parameter I'm missing. Any help would be greatly appreciated. Here is the error message:
NWChem TDDFT Gradient Module
----------------------------
tddft_grad_init: one spin state at a time 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
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:
5:5:tddft_grad_init: one spin state at a time:: -1
(rank:5 hostname:hpc-6-17.local pid:1799):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
tddft_grad_init: one spin state at a time 0
And my input file looks like this:
START
TITLE "EE_BNL_BNLnofx_dcm_3"
ECHO
GEOMETRY
C -0.09012144 -4.70990208 -0.23195383
C -1.28738890 -4.14501547 0.24478227
...
H 1.91144773 -4.33172390 -1.13284678
H -0.88473010 5.38447529 -0.60270253
END
BASIS
C library 6-31g*
H library 6-31g*
END
DFT
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
cam 0.01 cam_alpha 0.0 cam_beta 1.0
direct
mult 1
iterations 500
END
TDDFT
NROOTS 1
CIVECS
GRAD
ROOT 1
END
END
COSMO
dielec 8.9
radius 2.3
1.937
1.937
1.16
1.16
rsolv 0.5
lineq 0
END
TASK TDDFT ENERGY
TASK TDDFT FREQUENCIES
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