How to print full DFT MO Analysis (all bf contributions to each MO)

Just Got Here

3:09:48 AM PDT - Tue, Jul 17th 2012
Hi I am performing DFT optimisation calculations and I want to output the full DFT Final Molecular Orbital Analysis with all basis function contributions to each molecular orbital. The current default setting appears to only list the top 10 basis function contributions and ignores the rest in the output. I am using the command print "final vectors analysis" in NWChem 6.0 which generates the example output below: Vector 40 Occ=2.000000D+00 E=-4.302382D-01 MO Center= 5.1D-01, 1.2D+00, -2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.257493 7 N pz 99 -0.199002 7 N pz 35 0.185039 3 C pz 79 0.179129 6 N py 48 -0.176978 4 C px 96 -0.176066 7 N s 18 -0.172028 2 N px 5 -0.169197 1 C pz 50 0.163907 4 C pz 21 0.158192 2 N s Is there a way to override the default setting to include all basis function contributions? Many thanks

Forum Vet

1:34:46 PM PDT - Tue, Jul 17th 2012
Unfortunately this is currently hardwired into the orbital analysis. Other then modifying code you will not be able to do this. The code is in src/ddscf/movecs_pr_anal.F Bert Quote:Jontyzack Jul 17th 10:09 am Hi I am performing DFT optimisation calculations and I want to output the full DFT Final Molecular Orbital Analysis with all basis function contributions to each molecular orbital. The current default setting appears to only list the top 10 basis function contributions and ignores the rest in the output. I am using the command print "final vectors analysis" in NWChem 6.0 which generates the example output below: Vector 40 Occ=2.000000D+00 E=-4.302382D-01 MO Center= 5.1D-01, 1.2D+00, -2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.257493 7 N pz 99 -0.199002 7 N pz 35 0.185039 3 C pz 79 0.179129 6 N py 48 -0.176978 4 C px 96 -0.176066 7 N s 18 -0.172028 2 N px 5 -0.169197 1 C pz 50 0.163907 4 C pz 21 0.158192 2 N s Is there a way to override the default setting to include all basis function contributions? Many thanks