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PBEh-3c as unknown functional casues basis set not to be parsed (software gaussian)

Open zarkoivkovicc opened this issue 1 year ago • 1 comments

Describe the bug When the functional for DFT is not recognized, basis set is not parsed at all? This doesn't happen with a random words instead of functionals. I was only able to reproduce it using this particular functional PBEh-3c. This bug is also currently extended to nwchem too.

To Reproduce ccinput gaussian sp PBEh-3c --nproc 8 --mem 10000mb -f ethanol.xyz -bs "6-31+G(d,p)" -c 0 (with ethanol.xyz taken from the tests directory)

Expected behavior *** Unknown method for this package: 'PBEh-3c' *** *** Unknown method for this package: 'PBEh-3c' ***

%chk=ethanol.chk %nproc=8 %mem=10000MB #p sp PBEh-3c/6-31+G(d,p)

File created by ccinput

0 1 C -1.31970000 -0.64380000 0.00000000 H -0.96310000 -1.65260000 0.00000000 H -0.96310000 -0.13940000 -0.87370000 H -2.38970000 -0.64380000 0.00000000 C -0.80640000 0.08220000 1.25740000 H -1.16150000 1.09160000 1.25640000 H -1.16470000 -0.42110000 2.13110000 O 0.62360000 0.07990000 1.25870000 H 0.94410000 0.53240000 2.04240000

Actual behavior *** Unknown method for this package: 'PBEh-3c' *** *** Unknown method for this package: 'PBEh-3c' *** *** Unknown basis set '' *** %chk=ethanol.chk %nproc=8 %mem=10000MB #p sp PBEh-3c

File created by ccinput

0 1 C -1.31970000 -0.64380000 0.00000000 H -0.96310000 -1.65260000 0.00000000 H -0.96310000 -0.13940000 -0.87370000 H -2.38970000 -0.64380000 0.00000000 C -0.80640000 0.08220000 1.25740000 H -1.16150000 1.09160000 1.25640000 H -1.16470000 -0.42110000 2.13110000 O 0.62360000 0.07990000 1.25870000 H 0.94410000 0.53240000 2.04240000

zarkoivkovicc avatar Jul 01 '23 18:07 zarkoivkovicc