| 2:53:00 PM PDT - Wed, Apr 4th 2018 |
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Why don't you try 700? Any reason against it? The error message explicitly tell you to raise to, at least, 684.
These are the instructions
1) cd $NWCHEM_TOP/src/atomscf
2) change cguess.fh at line 8 from
parameter (nb=500, no=60, maxatsym=4)
to
parameter (nb=700, no=60, maxatsym=4)
3) recompile
make
4) re-link
cd $NWCHEM_TOP/src; make link
Quote:EmilioMac Apr 4th 1:47 pmFirst it suggested increasing it to 520, then each time it has been increased it suggested increasing it furthermore. It has been done until 680. |
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