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Fixed 6-31G and quickstart (#65)

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* Fixed 6-31 basis sets

* Bug in quickstart
This commit is contained in:
Anthony Scemama 2019-10-01 10:38:29 +02:00 committed by GitHub
parent 2d61610022
commit 4f332ee494
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GPG Key ID: 4AEE18F83AFDEB23
8 changed files with 114 additions and 7 deletions
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10
data/basis/6-31++g
View File

@ -8,6 +8,16 @@ S 1
S 1
1 0.0360000 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
S 1
1 0.8600000000E-01 0.1000000000E+01
LITHIUM
S 6
1 642.4189200 0.0021426

25
data/basis/6-31++g_star_star
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@ -1,14 +1,27 @@
HYDROGEN
S 3
1 18.7311370 0.03349460
2 2.8253937 0.23472695
3 0.6401217 0.81375733
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612778 1.0000000
1 0.1612777588E+00 1.0000000
S 1
1 0.0360000 1.0000000
1 0.3600000000E-01 0.1000000000E+01
P 1
1 1.1000000 1.0000000
1 0.1100000000E+01 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
S 1
1 0.8600000000E-01 0.1000000000E+01
P 1
1 0.1100000000E+01 1.0000000
LITHIUM
S 6

16
data/basis/6-31+g_star
View File

@ -1,3 +1,19 @@
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
LITHIUM
S 6
1 642.4189200 0.0021426

12
data/basis/6-311++g_2d_2p
View File

@ -14,6 +14,18 @@ P 1
P 1
1 0.3750000 1.0000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
P 1
1 0.750 1.000000
LITHIUM
S 6
1 900.4600000 0.00228704

20
data/basis/6-311+g_star
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@ -1,3 +1,23 @@
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
LITHIUM
S 6
1 900.4600000 0.00228704

20
data/basis/6-311G_star
View File

@ -1,3 +1,23 @@
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
LITHIUM
S 6
1 900.4600000 0.00228704

16
data/basis/6-31g_star
View File

@ -1,3 +1,19 @@
HYDROGEN
S 3
1 18.7311370 0.03349460
2 2.8253937 0.23472695
3 0.6401217 0.81375733
S 1
1 0.1612778 1.0000000
HELIUM
S 3
1 38.4216340 0.0237660
2 5.7780300 0.1546790
3 1.2417740 0.4696300
S 1
1 0.2979640 1.0000000
LITHIUM
S 6
1 642.4189200 0.0021426

2
docs/source/users_guide/quickstart.rst
View File

@ -115,7 +115,7 @@ create an |EZFIO| database with the 6-31G basis set:
.. code:: bash
qp create_ezfio -b "6-31G" hcn.xyz -o hcn
qp create_ezfio -b "6-31g" hcn.xyz -o hcn
The EZFIO database now contains data relative to the nuclear coordinates
and the atomic basis set: