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input.dat
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input.dat
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#! Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
# all non-psi4 references from http://forum.psicode.org/t/b3lyp-defect-compatibility-with-gamess-and-gaussian/193
# also see discussion in https://github.com/psi4/psi4/pull/339
# @loriab conditions #TEST
set scf_type pk
set e_convergence 9
set dft_spherical_points 590
set dft_radial_points 99
set print 2
set basis aug-cc-pvdz
molecule cswater {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
}
oswater = cswater.clone()
oswater.set_multiplicity(2)
oswater.set_molecular_charge(1)
e = energy('b3lyp', molecule=cswater)
compare_values(-76.444577160243, e, 5, 'clsd-shell: b3lyp (vwn3rpa) vs NWChem (vwn_1_rpa; default)') #TEST
set reference uhf
e = energy('b3lyp', molecule=oswater)
compare_values(-75.974154693676, e, 5, 'open-shell: b3lyp (vwn3rpa) vs NWChem (vwn_1_rpa; default)') #TEST
compare_values(-75.97415476252, e, 5, 'open-shell: b3lyp (vwn3rpa) vs Turbomole (vwn3)') #TEST
compare_values(-75.9741544303, e, 5, 'open-shell: b3lyp (vwn3rpa) vs Gaussian (default)') #TEST
set reference rks
e = energy('b3lyp5', molecule=cswater)
compare_values(-76.407526614389, e, 5, 'clsd-shell: b3lyp5 (vwn5) vs NWChem (vwn_3)') #TEST
set reference uks
e = energy('b3lyp5', molecule=oswater)
compare_values(-75.940741067166, e, 4, 'open-shell: b3lyp5 (vwn5) vs NWChem (vwn_3)') #TEST
compare_values(-75.94075271487, e, 5, 'open-shell: b3lyp5 (vwn5) vs Turbomole (vwn5; default)') #TEST
# this one doesn't match quite so well
# @jamont conditions #TEST
molecule {
0 1
O
H 1 rOH
H 1 rOH 2 aHOH
rOH = 0.9622
aHOH = 103.84
}
set basis 6-311g(d)
e = energy('b3lyp')
compare_values(-76.4338100903, e, 7, 'clsd-shell: b3lyp (vwn3rpa) vs Gaussian (default)') #TEST
compare_values(-76.4338100577, e, 7, 'clsd-shell: b3lyp (vwn3rpa) vs Gamess (b3lypv1r)') #TEST
# all the below pass just fine but redundant for test-case purposes
### clean()
###
### # @drhaney conditions #TEST
###
### set basis 6-31G(2df,p)
###
### e = energy('b3lyp')
### compare_values(-76.4293315991, e, 5, 'b3lyp3 vs Gamess') #TEST
### # GAMESS-VWNrpa_1 -76.4293 3159 91 #TEST
### # Psi4-VWNrpa_3 -76.4293 5426 98 #TEST
### # Gaussian-09 -76.4256 2566 74 #TEST
### # LAB psi4 -76.4293 4111 93 # large grid VWN3RPA_C VWN5RPA_C #TEST
###
### e = energy('b3lyp5')
### compare_values(-76.39221287, e, 5, 'b3lyp5 vs NWChem') #TEST
### # GAMESS-VWN_5 -76.3922 0295 70 #TEST
### # Nchem-VWN_3 -76.3922 1287 #TEST
### # Psi4-VWN_3 -76.3922 2551 29 #TEST
### # LAB psi4 -76.3922 1237 09 # large grid VWN3_C VWN5_C #TEST
###
### clean()
###
### # @hokru conditions #TEST
###
### molecule {
### O -1.769142 -0.076181 0.000000
### H -2.065745 0.837492 0.000000
### H -0.809034 0.001317 0.000000
### }
###
### set basis def2-tzvp
###
### e = energy('b3lyp')
### compare_values(-76.46290368244, e, 5, 'b3lyp3 vs Turbomole') #TEST
### #For VWN3 (same as Gaussian) I get #TEST
### #-76.46290368244 (Turbomole "B3LYP_Gaussian") #TEST
### #-76.46290355576 (psi4 energy('b3lyp')) #TEST
### #-76.46290344335 (nwchem default vnw-1-rpa) #TEST
### #VNW-1-rpa in nwchem seems to be VWN3 in Turbomole/Gaussian #TEST
### #TEST
### e = energy('b3lyp5')
### compare_values(-76.42582290565, e, 5, 'b3lyp5 vs Turbomole') #TEST
### #and VWN5 #TEST
### #-76.42582290565 (Turbomole default ) #TEST
### #-76.42582303608 (psi4 energy('b3lyp5') with VWN5_C not VWN5RPA_C , needs to be changed!) #TEST
### #-76.42582292329 (nwchem VWN_5) #TEST