Posted by Valera Veryazov on March 21, 2015 at 16:49:07:
In Reply to: gateway read geometry accuracy posted by Chong Peng on March 21, 2015 at 02:21:10:
: I noticed that the default accuracy of molcas in read xyz file is 6 decimal points. Are there any ways to improve it to higher precision?
why do you think the precision is so low?
if I have input:
H 0.123456789123456789 0 0
findsym.std (the gile which is used to read processed coordinated:
H1 0.123456789000 0.000000000000 0.000000000000 Angstrom
So. 9 decimal points. if you need more check findsym.c routine print_output_findsym
it contains format %15.9f for coordinates.
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