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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 | #! Patch of a glycine with a methyl group, to make alanine, then DF-SCF
#! energy calculation with the cc-pVDZ basis set
eNuc = 256.652780316346650 #TEST
eSCF = -321.8674683375353425 #TEST
molecule alanine {
N -1.527107413251 0.745960643462 0.766603000356
C -0.075844098953 0.811790225041 0.711418672248
C 0.503195220163 -0.247849447550 -0.215671574613
O -0.351261319421 -0.748978309671 -1.089590304723
O 1.639498336738 -0.571249748886 -0.174705953194
H -1.207655674855 -0.365913941094 -0.918035522052
# First, remove the H from the alpha carbon. This line could be deleted
# and is only included for completeness
#H 0.429560656538 0.717651915252 1.673774709694
# Now patch it, using a Z Matrix specification. This patch can be applied
# anywhere in the coord specification, as long as it appears lower than
# the atoms referenced, as is usual for Z-Matrices
C 2 rCC 3 aCCC 1 dCCCN
H 7 rCH1 2 aHCC1 3 dHCCC1
H 7 rCH2 2 aHCC2 3 dHCCC2
H 7 rCH3 2 aHCC3 3 dHCCC3
H 0.221781602033 1.772570540211 0.286988509018
H -1.833601608592 0.108401996052 1.481873213172
H -1.925572581453 1.640882152784 0.986471814808
aCCC = 108.0
rCC = 1.4
dCCCN = 120
rCH1 = 1.08
rCH2 = 1.08
rCH3 = 1.08
aHCC1 = 109.0
aHCC2 = 109.0
aHCC3 = 109.0
dHCCC1 = 0.0
dHCCC2 = 120.0
dHCCC3 = 240.0
}
alanine.update_geometry() # Test the nuclear repulsion energy, before SCF #TEST
compare_values(eNuc, alanine.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
set {
basis cc-pVDZ
scf_type df
}
E = energy('scf')
compare_values(eSCF, E, 6, "cc-pVDZ DF-SCF Energy") #TEST
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