Hello,
I have a set of results from calculations with Dmol3 v2.2 that I cannot reproduce with the newer version of Dmol3.
Specifically, I optimized a series of geometries with PBE/DSPP/DNP with DMol3 v2.2 back in 2007. I am now doing some related work but with the newer version of DMol3, v5.0 and up. The problem is that the geometries optimized with v2.2 are not local minima according to the newer version of Dmol3. I am working with the same .input file that I used back in 2007.
I guess that some default parameters were changed from v2.2 to the newer versions.
Is there any way to figure out those parameters?
Can someone help me with this problem?
I have a set of results from calculations with Dmol3 v2.2 that I cannot reproduce with the newer version of Dmol3.
Specifically, I optimized a series of geometries with PBE/DSPP/DNP with DMol3 v2.2 back in 2007. I am now doing some related work but with the newer version of DMol3, v5.0 and up. The problem is that the geometries optimized with v2.2 are not local minima according to the newer version of Dmol3. I am working with the same .input file that I used back in 2007.
I guess that some default parameters were changed from v2.2 to the newer versions.
Is there any way to figure out those parameters?
Can someone help me with this problem?
