psi4-data 1:1.1-5 / usr / share / psi4 / samples / mints8 / test.in

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/usr/share/psi4/samples/mints8/test.in is in psi4-data 1:1.1-5.

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The actual contents of the file can be viewed below. 

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#! 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
    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
no_reorient
}

set  {
    basis cc-pVDZ
    scf_type df
}
 
E = energy('scf')

compare_values(eNuc, alanine.nuclear_repulsion_energy(), 6, "Mol1: Nuclear repulsion energy")  #TEST 
compare_values(eSCF, E, 6, "Mol1: SCF Energy")                                      #TEST 
gorig = alanine.geometry()

str = alanine.create_psi4_string_from_molecule()
nalanine = geometry(str)
nalanine.update_geometry()
gnew = nalanine.geometry()
print_out(str)
compare_matrices(gorig, gnew, 5, "Mol1: String recreates molecule")  #TEST

eNuc =  256.652780316346650  #TEST
eSCF = -321.8674683375353425 #TEST

molecule trimer {
O 0.0 0.0 0.0
H 1.0 0.0 0.0
H 0.0 1.0 mouse
--
-2 3
S 2.0 2.0 2.0
H 3.0 2.0 2.0
H 2.0 3.0 mouse
--
@Ne -2.0 -2.0 -2.0
symmetry c1
no_com
units = bohr
}

trimer.mouse = 0.5
set basis 6-31g*
E = energy('scf')

eSCF = -470.555455368  #TEST
eNuc =   94.7867043256  #TEST
compare_values(eNuc, trimer.nuclear_repulsion_energy(), 6, "Mol2: Nuclear repulsion energy")  #TEST 
compare_values(eSCF, E, 6, "Mol2: SCF Energy")  #TEST 
gorig = trimer.geometry()

str = trimer.create_psi4_string_from_molecule()
ntrimer= geometry(str)
ntrimer.update_geometry()
gnew = ntrimer.geometry()
print_out(str)
compare_matrices(gorig, gnew, 5, "Mol2: String recreates molecule")  #TEST


molecule test14 {
0 1
H          0.35854975      -0.09945835       0.00000000
F          1.28985881      -0.09945835       0.00000000
--
0 2
O        -1.44698611       0.06135708       0.00000000
H        -1.70882231       1.00055573       0.00000000
}

set basis sto-3g
set reference uhf
energy('scf')
compare_integers(2, test14.multiplicity(), "Mol3: Dimer multiplicity")  #TEST

test14.set_ghost_fragment(2)
test14.update_geometry()

str = test14.create_psi4_string_from_molecule()
atest14 = geometry(str)
atest14.update_geometry()
print_out("monoA\n")
atest14.print_out()

test14.set_active_fragment(2)
test14.set_ghost_fragment(1)
test14.update_geometry()

str = test14.create_psi4_string_from_molecule()
btest14 = geometry(str)
btest14.update_geometry()
print_out("monoB\n")
btest14.print_out()

compare_integers(1, atest14.multiplicity(), "Mol3: CP MonoA multiplicity")  #TEST
compare_integers(2, btest14.multiplicity(), "Mol3: CP MonoB multiplicity")  #TEST

molecule zmat {
    0 1
    X
    X     1    1.000000
    C     2 CQ     1   90.000000
    C     3 CQ     2   60.000000     1   90.000000
    C     4 CQ     2   60.000000     1   90.000000
    C     5 CQ     2   60.000000     1   90.000000
    C     6 CQ     2   60.000000     1   90.000000
    C     7 CQ     2   60.000000     1   90.000000
    X     3    1.000000     2   90.000000     1    0.000000
    H     3 CH1     9   90.000000     2  180.000000
    H     4 CH1     3  120.000000     2  180.000000
    H     5 CH1     4  120.000000     2  180.000000
    H     6 CH1     5  120.000000     2  180.000000
    H     7 CH1     6  120.000000     2  180.000000
    H     8 CH1     7  120.000000     2  180.000000
    --
    0 1
    C     2 R     3   90.000000     9    0.000000
    H    16 CH2     2    0.000000     3    0.000000
    H    16 CH2     2 HCH     3    0.000000
    H    16 CH2    17 HCH    18  120.000000
    H    16 CH2    17 HCH    18  240.000000

    HCH       =  109.4712090000
    CH1       =    1.0952100000
    CQ        =    1.4057310000
    R         =    6.0000000000
    CH2       =    1.0995030000
}

zmat.update_geometry()
str = zmat.create_psi4_string_from_molecule()
zmat.print_in_input_format()

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