providing MO vec guesses
Just Got Here
12:35:35 PM PST - Wed, Dec 4th 2013
I'm interested to know if there is a way to provide nwchem with a set of MO coefficients that were computed outside of nwchem as an initial guess. I know its possible to extract data from the movec files when using DPLOT, and they are very useful for restarting calculations, but is there a way to write a set of coefficients into the movec files, so as to use the inserted coefficients as an initial guess?

Just Got Here
5:12:49 AM PST - Mon, Nov 9th 2015
me = 0 Eigenvector 17 failed to convergve in inv it3
NWCHEM input

start

charge +1

print none

Basis spherical
  • library 6-31g*
END

dft
iterations 2000
xc b3lyp
print none
end

SET task:theory dft

ERROR

me = 0 MAXITS exceeded in inv_it

c1= 16 cn= 17 b1= 16 bn = 17

nrm = 1.09127 stpcrt = 1.11803

xj = 1.000000e+00 onenrm = 1.000000e+00
d[16] = 1.000000e+00 e[16] = -8.831975e-17
d[17] = 1.000000e+00 e[17] = -1.779574e-16

me = 0 Eigenvector 17 failed to convergve in inv_it3


Error in pdspevx. me = 0 pstein returned info = 18

Error in pdspevx. me = 2 pstein returned info = 18

Error in pdspevx. me = 1 pstein returned info = 18

Error in pdspevx. me = 3 pstein returned info = 18

Error in pdspevx. me = 4 pstein returned info = 18

Error in pdspevx. me = 5 pstein returned info = 18

Error in pdspevx. me = 7 pstein returned info = 18

Error in pdspevx. me = 6 pstein returned info = 18


I am trying to do direct dynamics with VENUS-NWCHEM.


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