BNL UV calcuation error "one spin state at a time"

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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://www.nwchem-sw.org/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

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, Thanks for reporting this. It looks like we may have stumbled onto a bug. I will look into it and get back to you and will provide a patch if needed. Btw, the tddft frequencies can only be done numerically.

Best,
-Niri

niri.govind@pnnl.gov

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Fantastic, thank you for looking into this. I will check in periodically to see if something turns up.

Thanks!
-Audrey


Quote:Niri Mar 6th 11:51 am
Hi, Thanks for reporting this. It looks like we may have stumbled onto a bug. I will look into it and get back to you and will provide a patch if needed. Btw, the tddft frequencies can only be done numerically.

Best,
-Niri

niri.govind@pnnl.gov

Forum Regular
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You need to add NOTRIPLET to your TDDFT block, if you are interested in the singlet excited state; otherwise, you need to add NOSINGLET to the TDDFT block if you are interested in the triplet excited state.

Best,
Sean


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