Navigation
SEARCH
TOOLBOX
LANGUAGES
Forum Menu

A error about:tddft diagon: A-B is not positive-definite; try TDA

From NWChem

Viewed 138 times, With a total of 1 Posts
Jump to: navigation, search
Forum >> NWChem's corner >> General Topics

Just Got Here
Threads 1
Posts 1
6:16:44 AM PDT - Fri, Jun 8th 2012
Dear Sir

  I want to calculate a spin-restricted TDDFT calculation of singlet excitation energies for the Au8Si cluster molecule at the pbe0/CRBNBL,but it is wrong with "tddft_diagon: A-B is not positive-definite; try TDA".

The input file:
echo
start Au8Si_dft
title "tutorial demonstrating the use of a ecp"
charge 0
geometry 
 Au  1.3530131728	 0.3937507589	-3.7680248656     

 Au  1.3530131728	 0.3937507589	 3.7680248656     

 Au -0.8186024100	-1.1293885446	 0.0000000000     

 Au  1.5493608399	-0.7208906102	-1.3333655972     

 Au -0.6002686208	 1.0471335408	-2.0218426047     

 Au -0.6002686208	 1.0471335408	 2.0218426047     

 Au  1.5493608399	-0.7208906102	 1.3333655972     

 Au -3.4637765897	-0.5350566117	 0.0000000000     

 Si -1.8715419611	 1.3113802577	 0.0000000000
end
basis
Si S 
    11.0700000              1.0000000
Si S 
     1.2210000              1.0000000
Si S 
     0.2473000              1.0000000
Si S 
     0.0862400              1.0000000
Si P 
     6.6710000              1.0000000
Si P 
     2.1200000              1.0000000
Si P 
     0.2975000              1.0000000
Si P 
     0.0886700              1.0000000
Au S 
     2.4651000              1.0000000
Au S 
     1.9431000              1.0000000
Au S 
     0.5613000              1.0000000
Au S 
     0.1452000              1.0000000
Au S 
     0.0503900              1.0000000
Au P 
     3.5306000              1.0000000
Au P 
     2.6122000              1.0000000
Au P 
     0.9813000              1.0000000
Au P 
     0.4266000              1.0000000
Au P 
     0.1475000              1.0000000
Au D 
     1.3366000              1.0000000
Au D 
     0.5035000              1.0000000
Au D 
     0.1940000              1.0000000
Au D 
     0.0756000              1.0000000
end
ECP
Si nelec 10
Si ul
2 1.62109999 -0.67587200
2 4.53210002 -6.72859800
2 13.20760000 -19.62386489
1 39.96990013 -6.58675301
Si S
2 1.86890000 -54.56442690
2 2.11390001 146.37274933
2 2.45269999 -88.33109474
1 3.88029999 6.76354098
0 2.56439999 3.11288401
Si P
2 2.47999999 116.56166363
2 2.97729999 -224.59841347
2 3.77399999 138.22863007
1 5.56639999 2.85250399
0 10.31330001 5.07075799
Au nelec 60
Au ul
2 2.07069993 -0.90820301
2 5.28779984 -13.97286034
2 13.28610039 -78.04593658
2 38.22499847 -150.67013550
2 120.82949829 -433.79324341
1 415.27328491 -53.92461777
Au S
2 2.81620002 -45.11843872
2 3.12030005 109.24782562
2 4.16239977 -184.75865173
2 6.38819981 436.13348389
2 10.11999989 -356.46279907
2 17.04649925 411.84240723
1 50.50329971 31.95258903
0 39.28239822 6.79167795
Au P
2 2.41569996 -30.62415695
2 2.79209995 101.11966705
2 3.67700005 -210.51446533
2 5.37360001 435.37313843
2 8.36999989 -396.14450073
2 13.32330036 368.87313843
1 37.15980148 31.59367371
0 37.42219925 5.83880520
Au D
2 1.87390006 -34.10911942
2 2.11870003 100.58750153
2 2.69359994 -172.30566406
2 3.81640005 290.82238770
2 5.69740009 -292.96429443
2 8.62959957 275.67791748
1 19.68020058 30.37005806
0 25.98660088 7.86203289
Au F
2 1.43149996 40.06137466
2 1.65450001 -128.38630676
2 2.16300011 247.77139282
2 3.08719993 -342.54879761
2 4.65740013 359.27548218
2 6.90420008 -182.27494812
1 10.14780045 53.49130630
0 47.02579880 4.28036213
END
dft 
 xc b3lyp                                          

 mult 1                                            

 iterations 500
end
tddft 
 NROOTS 3                                          

 singlet                                           

 notriplet                                         

 maxiter 1000
END
task tddft energy 


   Best regards

Gets Around
Threads 1
Posts 124
10:15:33 AM PDT - Fri, Jun 8th 2012
add CIS keyword to tddft field
Hugh,
you need to add the CIS keyword in the TDDFT field as explained at

http://www.nwchem-sw.org/index.php/Release61:Excited-State_Calculations#CIS_and_RPA_--_the...

Cheers, Edo


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id476/A_error_about:tddft_diagon:_A-B_....html"