Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Problem in calculation of DFT energy for a single atom
Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com
Dear All
I have a problem in running B3LYP calculation for Cu2+ ion. I'm using this input:
$CONTRL RUNTYP=energy SCFTYP=UHF ICHARG=2 MULT=2
Coord=cart DFTTYP=B3LYP MAXIT=100 UNITS=ANGS $END
$SYSTEM TIMLIM=1000000000 memory=90000000 $END
$P2P P2P=.T. DLB=.T. $END
$BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 $END
$DATA
cu ion
C1 1
Cu 29.0 0.00000 0.00000 0.00000
$ENDBut there is not reported any energy in out file. Also two electron integrals are not stored in "AOINTS" file and its size remains zero. Please help me what is wrong?
Thanks or your attention
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Thu Mar 26 '15 10:36am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 841 times