Thanks for the reply. I did as you have suggested but my simulation stopped
at QM calculation and quick.out file as error like this
. Begin XC Quadrature Formation
OCTAGO: OCTree Algorithm for Grid Operations
PRUNING CUTOFF = 0.100E-09
INITIAL GRID POINTS = 489852
| FINAL GRID POINTS = 316986
| SIGNIFICANT NUMBER OF BASIS FUNCTIONS = 705140
| SIGNIFICANT NUMBER OF PRIMITIVE FUNCTIONS = 852148
. End XC Quadrature Formation
. Begin Energy Calculation
SCF ENERGY
|
------------------------------------------------------------------------------------------------------------------------
| NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME
O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
|
------------------------------------------------------------------------------------------------------------------------
| 1 **************** ------ 12.656 1 0.24 12.41
0.10 0.5575E+05 0.1547E+02 0.6407E+04
DIIS FAILED !! PERFORM NORMAL SCF. (NOT FATAL.)
| 2 6209.615443627 0.327601E+08 12.502 2 0.25 12.24
0.10 0.2597E+03 0.5739E+01 0.2706E+04
DIIS FAILED !! PERFORM NORMAL SCF. (NOT FATAL.)
| 3 **************** -.133843E+07 13.192 3 0.25 12.92
0.10 0.1779E+04 0.5763E+01 0.2733E+04
DIIS FAILED !! PERFORM NORMAL SCF. (NOT FATAL.)
| 4 7079.999454750 0.133756E+07 12.522 4 0.26 12.25
0.10 0.1950E+03 0.5811E+01 0.2733E+04
DIIS FAILED !! PERFORM NORMAL SCF. (NOT FATAL.)
| 5 **************** -.133607E+07 13.241 5 0.27 12.96
0.10 0.1734E+04 0.5828E+01 0.2733E+04
DIIS FAILED !! PERFORM NORMAL SCF. (NOT FATAL.)
I can not understand
Thanks
On Fri, May 31, 2024 at 7:27 PM Timothy Giese <giese025.rutgers.edu> wrote:
> Proceed by setting qmcharge=1
>
> By setting the QM charge, one is effectively telling the QM program how
> many (integer) electrons there are in the QM region. You are not supposed
> to type the net MM charge of the QM region – sander can calculate this on
> its own. Sander will check to see if there is a discrepancy between the QM
> charge and the region's net MM charge. The underlying MM charges of the QM
> atoms will be removed, and any discrepancy will be redistributed to MM
> atoms in the MM region.
>
--
Kriti Shukla
Research Scholar
Department of Chemistry
Indian Institute of Technology, Kharagpur
India. 721302
--
Kriti Shukla
Research Scholar
Department of Chemistry
Indian Institute of Technology, Kharagpur
India. 721302
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Received on Sun Jun 02 2024 - 23:30:02 PDT
