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Merge pull request #153 from QuantumPackage/dev

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Merge dev on master
This commit is contained in:
Anthony Scemama 2021-04-19 00:51:38 +02:00 committed by GitHub
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686 changed files with 291942 additions and 398787 deletions
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6
.gitmodules vendored Normal file
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@ -0,0 +1,6 @@
[submodule "external/ezfio"]
path = external/ezfio
url = https://gitlab.com/scemama/ezfio.git
[submodule "external/irpf90"]
path = external/irpf90
url = https://gitlab.com/scemama/irpf90.git

28
.travis.yml
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@ -8,7 +8,7 @@
os: linux
dist: trusty
dist: bionic
sudo: false
@ -19,8 +19,9 @@ addons:
packages:
- gfortran
- gcc
- liblapack-dev
- libblas-dev
- libatlas-base-dev
# - liblapack-dev
# - libblas-dev
- wget
env:
@ -29,12 +30,23 @@ env:
cache:
directories:
- $HOME/.opam/
- $HOME/cache
language: python
python:
- "2.7"
- "3.7"
stages:
- configuration
- compilation
- testing
jobs:
include:
- stage: configuration
script: travis/configuration.sh
- stage: compilation
script: travis/compilation.sh
- stage: testing
script: travis/testing.sh
script:
- ./configure --install all --config ./config/travis.cfg
- source ./quantum_package.rc ; ninja -j 1 -v
- source ./quantum_package.rc ; qp_test -a

20
AUTHORS Normal file
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@ -0,0 +1,20 @@
# If you contributed to this software, please make a pull request to add your
# name to this list (alphabetical order of the last name)
- Thomas Applencourt
- Anouar Benali
- Michel Caffarel
- Grégoire David
- Anthony Ferté
- Yann Garniron
- Kevin Gasperich
- Vijay Gopal Chilkuri
- Emmanuel Giner
- Pierre-François Loos
- Jean-Paul Malrieu
- Julien Paquier
- Barthélémy Pradines
- Peter Reinhardt
- Anthony Scemama
- Julien Toulouse
- Mickaël Véril

6
GITHUB.md
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@ -13,12 +13,6 @@ dev:
bugfix:
A fork of the *master* on which the bug fixes are made.
dev-lcpq:
Toulouse development branch
dev-lct:
Paris development branch
gh-pages:
This is an independent branch, containing only the web site of QP2.

75
INSTALL.rst
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@ -25,8 +25,14 @@ sets all the environment variables required for the normal operation of the
Running this script will also tell you which external dependencies are missing
and need to be installed.
When all dependencies have been installed, ( the :command:`configure` will tell you)
source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
When all dependencies have been installed, ( the :command:`configure` will tell you)
source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
Now all the requirements are met, you can compile the programs using
.. code:: bash
make
Requirements
@ -36,7 +42,7 @@ Requirements
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
- `GNU make`_
- `Autoconf`_
- `Python`_ > 2.6
- `Python`_ > 3.7
- |IRPF90| : Fortran code generator
- |EZFIO| : Easy Fortran Input/Output library generator
- |BLAS| and |LAPACK|
@ -44,10 +50,11 @@ Requirements
- `GNU Patch`_
- |ZeroMQ| : networking library
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
- |OCaml| compiler with |OPAM| package manager
- |OCaml| compiler with |OPAM| package manager
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
- |Ninja| : a parallel build system
- |pkg-config| : a tool which returns information about installed libraries
When all the dependencies have been installed, go into the :file:`config`
@ -74,29 +81,29 @@ Help for installing external dependencies
Using the :command:`configure` executable
-----------------------------------------
The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
The command is to be used as follows:
The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
The command is to be used as follows:
.. code:: bash
./configure --install <package>
./configure --install=<package>
The following packages are supported by the :command:`configure` installer:
The following packages are supported by the :command:`configure` installer:
* ninja
* irpf90
* zeromq
* ninja
* irpf90
* zeromq
* f77zmq
* gmp
* libcap
* bwrap
* ocaml ( :math:`\approx` 10 minutes)
* ezfio
* docopt
* resultsFile
* ezfio
* docopt
* resultsFile
* bats
Example:
Example:
.. code:: bash
@ -115,7 +122,7 @@ Example:
If the :command:`configure` executable fails to install a specific dependency
-----------------------------------------------------------------------------
If the :command:`configure` executable does not succeed to install a specific dependency,
If the :command:`configure` executable does not succeed to install a specific dependency,
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
@ -140,7 +147,15 @@ IRPF90
------
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
to Parameters (IRP) method.
to Parameters (IRP) method.
If you have *pip* for Python2, you can do
.. code:: bash
python2 -m pip install --user irpf90
Otherwise,
* Download the latest version of IRPF90
here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
@ -312,26 +327,26 @@ OCaml
`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
and move it in the :file:`${QP_ROOT}/external` directory
* If you use OCaml only with the |qp|, you can install the OPAM directory
* If you use OCaml only with the |qp|, you can install the OPAM directory
containing the compiler and all the installed libraries in the
:file:`${QP_ROOT}/external` directory as
.. code:: bash
export OPAMROOT=${QP_ROOT}/external/opam
* Run the installer
.. code:: bash
echo ${QP_ROOT}/bin
${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
use it as an answer to where :command:`opam` should be installed.
* Install the OCaml compiler
@ -370,11 +385,11 @@ Docopt
*Docopt* is a Python package defining a command-line interface description language.
If you have *pip* for Python2, you can do
If you have *pip* for Python3, you can do
.. code:: bash
pip2 install --user docopt
python3 -m pip install --user docopt
Otherwise,
@ -385,3 +400,17 @@ Otherwise,
* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
resultsFile
-----------
*resultsFile* is a Python package to extract data from output files of quantum chemistry
codes.
If you have *pip* for Python3, you can do
.. code:: bash
python3 -m pip install --user resultsFile

85
RELEASE_NOTES.org Normal file
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@ -0,0 +1,85 @@
#+TITLE: Quantum Package Release notes
* Version 2.2
** Changes
- Python3 replaces Python2
- Travis CI uses 3 jobs
- Moved Travis scripts into ~travis~ directory
- IRPF90 and EZFIO are now git submodules
- Now basis sets should be downloaded from basis-set-exchange website
- Added ~bse~ in the installable tools
- Documentation in ~src/README.rst~
- Added two-body reduced density matrix
- Added basis set correction
- Added CAS-based on-top density functional
- Improve PT2 computation for excited-states: Mostly 2x2
diagonalization, and some (n+1)x(n+1) diagonalizations
- Error bars for stochastic variance and norm of the perturbed wave function
- Improve PT2-matching for excited-states
- Compute the overlap of PT2 excited states
- Renamed SOP into CFG
- Improved parallelism in PT2 by splitting tasks
- Use max in multi-state PT2 instead of sum for the selection weight
- Added seniority
- Added excitation_max
- More tasks for distribueted Davidson
- Random guess vectors in Davidson have zeros to preserve symmetry
- Disk-based Davidson when too much memory is required
- Fixed bug in DIIS
- Fixed bug in molden (Au -> Angs)
*** User interface
- Added ~qp_basis~ script to install a basis set from the ~bse~
command-line tool
- Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
large wave functions
- Removed ~etc/ninja.rc~
- Added flag to specify if the AOs are normalized
- Added flag to specify if the primitive Gaussians are normalized
- Added ~lin_dep_cutoff~, the cutoff for linear dependencies
- Davidson convergence threshold can be adapted from PT2
- In ~density_for_dft~, ~no_core_density~ is now a logical
- Default for ~weight_selection~ has changed from 2 to 1
- Nullify_small_elements in matrices to keep symmetry
- Default of density functional changed from LDA to PBE
- Added ~no_vvvv_integrals~ flag
- Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
- Added ~print_energy~
- Added ~print_hamiltonian~
- Added input for two body RDM
- Added keyword ~save_wf_after_selection~
*** Code
- Many bug fixes
- Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
- Changed ~occ_pattern~ to ~configuration~
- Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
- Added possible imaginary part in OCaml MO coefficients
- Added ~qp_clean_source_files.sh~ to remove non-ascii characters
- Added flag ~is_periodic~ for periodic systems
- Possibilities to handle complex integrals and complex MOs
- Moved pseuodpotential integrals out of ~ao_one_e_integrals~
- Removed Schwarz test and added logical functions
~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
- Introduced type for ~pt2_data~
- Banned excitations are used with far apart localized MOs
- S_z2_Sz is now included in S2
- S^2 in single precision
- Added Shank function
- Added utilities for periodic calculations
- Added ~V_ne_psi_energy~
- Added ~h_core_guess~ routine
- Fixed Laplacians in real space (indices)
-
ao_one_e_integral_zero
banned_excitations

1004
REPLACE
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43
TODO
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@ -1,43 +0,0 @@
# qpsh
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
# Exterieur
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
* Format Fchk (gaussian)
# Tests:
* Extrapolation
* DFT
# User doc:
* Mettre le mp2 comme exercice
* Interfaces : molden/fcidump
# Programmers doc:
* Example : Simple Hartree-Fock program from scratch
* Examples : subroutine example_module
# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
# Config file for Cray
# Documentation de /etc
Ajouter les symetries dans devel
IMPORTANT:
Davidson Diagonalization
------------------------
Not enough memory: aborting in davidson_diag_hjj_sjj
qp man does not find the programs in external plugins

54
bin/qp_basis Executable file
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@ -0,0 +1,54 @@
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Installs basis sets in the data directory from Basis Set Exchange.
Usage:
qp_basis list
qp_basis get BSE_BASIS
qp_basis install BSE_BASIS QP_BASIS
"""
import sys
import os
import subprocess
try:
from docopt import docopt
from qp_path import QP_ROOT
except ImportError:
print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
print("(`source ${QP_ROOT}/quantum_package.rc`)")
sys.exit(1)
def main(arguments):
"""Main function"""
if arguments["list"]:
os.system("bse list-basis-sets")
elif arguments["install"]:
bse_basis = arguments["BSE_BASIS"]
qp_basis = arguments["QP_BASIS"]
for character in """"[]{}()*&%$#!;:,<>?'|\\""":
if character in qp_basis:
print("Invalid character %s in QP_BASIS"%character)
sys.exit(1)
path = QP_ROOT+"/data/basis/"+qp_basis
os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path))
elif arguments["get"]:
bse_basis = arguments["BSE_BASIS"]
os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis))
if __name__ == '__main__':
ARGS = docopt(__doc__)
main(ARGS)

56
bin/qp_convert_output_to_ezfio
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@ -1,4 +1,4 @@
#!/usr/bin/env python2
#!/usr/bin/env python3
"""
convert output of GAMESS/GAU$$IAN to ezfio
@ -22,7 +22,7 @@ try:
QP_ROOT = os.environ["QP_ROOT"]
QP_EZFIO = os.environ["QP_EZFIO"]
except KeyError:
print "Error: QP_ROOT environment variable not found."
print("Error: QP_ROOT environment variable not found.")
sys.exit(1)
else:
sys.path = [QP_EZFIO + "/Python",
@ -30,10 +30,11 @@ else:
QP_ROOT + "/install",
QP_ROOT + "/scripts"] + sys.path
from resultsFile import *
try:
from resultsFile import *
except:
print "Error: resultsFile Python library not installed"
print("Error: resultsFile Python library not installed")
sys.exit(1)
@ -48,17 +49,17 @@ def write_ezfio(res, filename):
# |_ | _ _ _|_ ._ _ ._ _
# |_ | (/_ (_ |_ | (_) | | _>
#
print "Electrons\t...\t",
print("Electrons\t...\t", end=' ')
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
print "OK"
print("OK")
#
# |\ | _ | _ o
# | \| |_| (_ | (/_ |
#
print "Nuclei\t\t...\t",
print("Nuclei\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@ -93,24 +94,23 @@ def write_ezfio(res, filename):
# Transformt H1 into H
import re
p = re.compile(ur'(\d*)$')
p = re.compile(r'(\d*)$')
label = [p.sub("", x.name).capitalize() for x in res.geometry]
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
print "OK"
print("OK")
# _
# /\ _ _ |_) _. _ o _
# /--\ (_) _> |_) (_| _> | _>
#
print "AOS\t\t...\t",
print("AOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
import string
at = []
num_prim = []
power_x = []
@ -131,9 +131,9 @@ def write_ezfio(res, filename):
at.append(i + 1)
num_prim.append(len(b.prim))
s = b.sym
power_x.append(string.count(s, "x"))
power_y.append(string.count(s, "y"))
power_z.append(string.count(s, "z"))
power_x.append(str.count(s, "x"))
power_y.append(str.count(s, "y"))
power_z.append(str.count(s, "z"))
coefficient.append(b.coef)
exponent.append([p.expo for p in b.prim])
@ -175,14 +175,14 @@ def write_ezfio(res, filename):
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
print "OK"
print("OK")
# _
# |\/| _ _ |_) _. _ o _
# | | (_) _> |_) (_| _> | _>
#
print "MOS\t\t...\t",
print("MOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@ -205,9 +205,9 @@ def write_ezfio(res, filename):
virtual = []
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
closed = map(lambda x: x[1], closed)
active = map(lambda x: x[1], active)
virtual = map(lambda x: x[1], virtual)
closed = [x[1] for x in closed]
active = [x[1] for x in active]
virtual = [x[1] for x in virtual]
MOindices = closed + active + virtual
MOs = []
@ -223,7 +223,7 @@ def write_ezfio(res, filename):
MOmap[i] = MOindices.index(i)
energies = []
for i in xrange(mo_num):
for i in range(mo_num):
energies.append(MOs[i].eigenvalue)
if res.occ_num is not None:
@ -237,11 +237,11 @@ def write_ezfio(res, filename):
MoMatrix = []
sym0 = [i.sym for i in res.mo_sets[MO_type]]
sym = [i.sym for i in res.mo_sets[MO_type]]
for i in xrange(len(sym)):
for i in range(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
for i in xrange(len(MOs)):
for i in range(len(MOs)):
m = MOs[i]
for coef in m.vector:
MoMatrix.append(coef)
@ -256,10 +256,10 @@ def write_ezfio(res, filename):
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
print "OK"
print("OK")
print "Pseudos\t\t...\t",
print("Pseudos\t\t...\t", end=' ')
try:
lmax = 0
nucl_charge_remove = []
@ -327,7 +327,7 @@ def write_ezfio(res, filename):
else:
ezfio.set_pseudo_do_pseudo(True)
print "OK"
print("OK")
@ -335,7 +335,7 @@ def write_ezfio(res, filename):
def get_full_path(file_path):
file_path = os.path.expanduser(file_path)
file_path = os.path.expandvars(file_path)
file_path = os.path.abspath(file_path)
# file_path = os.path.abspath(file_path)
return file_path
@ -354,15 +354,15 @@ if __name__ == '__main__':
except:
raise
else:
print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
print(FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0])
write_ezfio(RES_FILE, EZFIO_FILE)
sys.stdout.flush()
if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
print """Warning: You need to run
print("""Warning: You need to run
qp run save_ortho_mos
to be sure your MOs will be orthogonal, which is not the case when
the MOs are read from output files (not enough precision in output)."""
the MOs are read from output files (not enough precision in output).""")

28
bin/qp_name
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@ -1,4 +1,4 @@
#!/usr/bin/env python2
#!/usr/bin/env python3
"""
Displays the names of all the files in which the provider/subroutine/function
@ -30,7 +30,7 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_ROOT
except ImportError:
print "source .quantum_package.rc"
print("source quantum_package.rc")
raise
@ -38,7 +38,7 @@ def main(arguments):
"""Main function"""
# Check that name exist in */IRPF90_man
print "Checking that name exists..."
print("Checking that name exists...")
all_modules = os.listdir(QP_SRC)
f = arguments["<name>"]+".l"
@ -52,21 +52,21 @@ def main(arguments):
if found: break
if not found:
print "Error:"
print "The variable/subroutine/function \""+arguments["<name>"] \
+ "\" was not found in the sources."
print "Did you compile the code at the root?"
print "Continue? [y/N] ",
print("Error:")
print("The variable/subroutine/function \""+arguments["<name>"] \
+ "\" was not found in the sources.")
print("Did you compile the code at the root?")
print("Continue? [y/N] ", end=' ')
cont = sys.stdin.read(1).strip() in ["y", "Y"]
if not cont:
print "Aborted"
print("Aborted")
sys.exit(1)
# Now search in all the files
if arguments["--rename"]:
print "Replacing..."
print("Replacing...")
else:
print "Searching..."
print("Searching...")
name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
@ -84,15 +84,15 @@ def main(arguments):
with open(filename, "r") as f:
f_in = f.read()
if name.search(f_in):
print filename
print(filename)
if arguments["--rename"]:
f_new = name.sub(arguments["--rename"], f_in)
with open(filename, "w") as f:
f.write(f_new)
print "Done"
print("Done")
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
print >>f, "qp_name "+" ".join(sys.argv[1:])
print("qp_name "+" ".join(sys.argv[1:]), file=f)

68
bin/qp_plugins
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@ -1,4 +1,4 @@
#!/usr/bin/env python2
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Usage:
@ -43,9 +43,9 @@ try:
from module_handler import get_l_module_descendant
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
except ImportError:
print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
print "(`source ${QP_ROOT}/quantum_package.rc`)"
print sys.exit(1)
print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
print("(`source ${QP_ROOT}/quantum_package.rc`)")
print(sys.exit(1))
def save_new_module(path, l_child):
@ -58,7 +58,7 @@ def save_new_module(path, l_child):
try:
os.makedirs(path)
except OSError:
print "The module ({0}) already exists...".format(path)
print("The module ({0}) already exists...".format(path))
sys.exit(1)
with open(os.path.join(path, "NEED"), "w") as f:
@ -105,7 +105,7 @@ def main(arguments):
if arguments["list"]:
if arguments["--repositories"]:
for repo in get_repositories():
print repo
print(repo)
else:
# Search in QP_PLUGINS all directories with a NEED file
@ -121,7 +121,7 @@ def main(arguments):
for (x, y) in l_tmp:
d_tmp[x] = y
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
l_repository = d_tmp.keys()
l_repository = list(d_tmp.keys())
if l_repository == []:
l_result = []
else:
@ -142,7 +142,7 @@ def main(arguments):
l_result = [f for f in l_plugins if f not in l_installed]
for module in sorted(l_result):
print "%-30s %-30s"%(module, repo_of_plugin[module])
print("%-30s %-30s"%(module, repo_of_plugin[module]))
if arguments["create"]:
@ -159,29 +159,29 @@ def main(arguments):
path = os.path.join(QP_PLUGINS, repository, name)
print "Created plugin:"
print path, '\n'
print("Created plugin:")
print(path, '\n')
for children in l_children:
if children not in m_instance.dict_descendant:
print "Error: {0} is not a valid module.".format(children)
print("Error: {0} is not a valid module.".format(children))
sys.exit(1)
print "Needed modules:"
print l_children, '\n'
print("Needed modules:")
print(l_children, '\n')
print "This corresponds to using the following modules:"
print l_children + m_instance.l_descendant_unique(l_children), '\n'
print("This corresponds to using the following modules:")
print(l_children + m_instance.l_descendant_unique(l_children), '\n')
print "Which is reduced to:"
print("Which is reduced to:")
l_child_reduce = m_instance.l_reduce_tree(l_children)
print l_child_reduce, '\n'
print(l_child_reduce, '\n')
print "Installation",
print("Installation", end=' ')
save_new_module(path, l_child_reduce)
print " [ OK ]"
print ""
print(" [ OK ]")
print("")
arguments["create"] = False
arguments["install"] = True
main(arguments)
@ -228,7 +228,7 @@ def main(arguments):
for (x, y) in [os.path.split(f) for f in l_tmp]:
d_repo_of_plugin[y] = x
d_repo[x] = None
l_repository = d_repo.keys()
l_repository = list(d_repo.keys())
d_plugin = get_dict_child(l_repository)
@ -236,7 +236,7 @@ def main(arguments):
d_child.update(d_plugin)
normalize_case = {}
for name in d_local.keys() + d_plugin.keys():
for name in list(d_local.keys()) + list(d_plugin.keys()):
normalize_case[name.lower()] = name
l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
@ -244,7 +244,7 @@ def main(arguments):
for name in l_name:
if name in d_local:
print "{0} Is already installed".format(name)
print("{0} Is already installed".format(name))
l_module_descendant = get_l_module_descendant(d_child, l_name)
@ -252,10 +252,10 @@ def main(arguments):
if l_module_to_cp:
print "Required dependencies:"
print l_module_to_cp
print("Required dependencies:")
print(l_module_to_cp)
print "Installation...",
print("Installation...", end=' ')
for module_to_cp in l_module_to_cp:
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
@ -269,10 +269,10 @@ def main(arguments):
subprocess.check_call([install])
os.chdir(wd)
except OSError:
print "The src directory is broken. Please remove %s" % des
print("The src directory is broken. Please remove %s" % des)
raise
subprocess.check_call(["qp_create_ninja", "update"])
print "[ OK ]"
print("[ OK ]")
elif arguments["uninstall"]:
@ -285,17 +285,17 @@ def main(arguments):
l_failed = [name for name in l_name if name not in d_local]
if l_failed:
print "Plugins not installed:"
print("Plugins not installed:")
for name in sorted(l_failed):
print "%s" % name
print("%s" % name)
sys.exit(1)
l_name_to_remove = l_name + \
[module for module in m_instance.l_module \
for name in l_name if name in d_descendant[module]]
print "Removing plugins:"
print l_name_to_remove
print("Removing plugins:")
print(l_name_to_remove)
for module in set(l_name_to_remove):
@ -310,7 +310,7 @@ def main(arguments):
try:
os.unlink(os.path.join(QP_SRC, module))
except OSError:
print "%s is a core module which can't be removed" % module
print("%s is a core module which can't be removed" % module)
elif arguments["update"]:
@ -321,7 +321,7 @@ def main(arguments):
l_repositories = get_repositories()
for repo in l_repositories:
print "Updating ", repo
print("Updating ", repo)
os.chdir(os.path.join(QP_PLUGINS,repo))
git_cmd=["git", "pull"]
subprocess.check_call(git_cmd)

4
bin/qp_reset
View File

@ -95,6 +95,8 @@ qp set_file $ezfio
if [[ $dets -eq 1 ]] ; then
rm --force -- ${ezfio}/determinants/n_det
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
rm --force -- ${ezfio}/determinants/n_det_qp_edit
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
fi
if [[ $mos -eq 1 ]] ; then
@ -110,7 +112,7 @@ qp_edit --check ${ezfio}
if [[ $mos -eq 1 ]] ; then
qp set mo_two_e_ints io_mo_two_e_integrals None
qp set mo_one_e_ints io_mo_integrals_e_n None
qp set mo_one_e_ints io_mo_integrals_n_e None
qp set mo_one_e_ints io_mo_integrals_kinetic None
qp set mo_one_e_ints io_mo_integrals_pseudo None
qp set mo_one_e_ints io_mo_one_e_integrals None

6
bin/qp_set_frozen_core
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2
#!/usr/bin/env python3
"""
@ -49,7 +49,7 @@ import os.path
try:
import qp_path
except ImportError:
print "source .quantum_package.rc"
print("source quantum_package.rc")
raise
from docopt import docopt
@ -102,7 +102,7 @@ def main(arguments):
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
print n_frozen
print(n_frozen)
sys.exit(0)
if n_frozen == 0:

6
bin/qp_set_frozen_large_core
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2
#!/usr/bin/env python3
"""
@ -23,7 +23,7 @@ import os.path
try:
import qp_path
except ImportError:
print "source .quantum_package.rc"
print("source quantum_package.rc")
raise
from docopt import docopt
@ -62,7 +62,7 @@ def main(arguments):
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
print n_frozen
print(n_frozen)
sys.exit(0)
if n_frozen == 0:

18
bin/qp_test
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
@ -21,8 +21,8 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_TESTS
except ImportError:
print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
print "(`source ${QP_ROOT}/quantum_package.rc`)"
print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
print("(`source ${QP_ROOT}/quantum_package.rc`)")
sys.exit(1)
@ -54,11 +54,11 @@ def main(arguments):
os.chdir(QP_TESTS)
for bats_file in l_bats:
print ""
print "-~-~-~-~-~-~"
print ""
print "Running tests for %s"%(bats_file)
print ""
print("")
print("-~-~-~-~-~-~")
print("")
print("Running tests for %s"%(bats_file))
print("")
if arguments["-v"]:
p = None
if arguments["TEST"]:
@ -66,7 +66,7 @@ def main(arguments):
else:
test = ""
try:
os.system(test+" python2 bats_to_sh.py "+bats_file+
os.system(test+" python3 bats_to_sh.py "+bats_file+
"| bash")
except:
if p:

12
config/gfortran.cfg
View File

@ -10,10 +10,10 @@
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -fPIC
LAPACK_LIB : -lblas -llapack
FC : gfortran -g -ffree-line-length-none -I . -fPIC
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################
@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -msse4.2
FCFLAGS : -Ofast
# Profiling flags
#################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
# OpenMP flags
#################

2
config/gfortran_debug.cfg
View File

@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
# OpenMP flags
#################

8
config/ifort_avx.cfg
View File

@ -9,14 +9,14 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g
FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################

8
config/ifort_avx_mpi.cfg
View File

@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -march=corei7 -O2 -ip -ftz
FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags

8
config/ifort_debug.cfg
View File

@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
@ -40,7 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
@ -50,11 +50,11 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags

8
config/ifort_mpi.cfg
View File

@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags

4
config/ifort_epyc.cfg → config/ifort_rome.cfg
View File

@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -march=core-avx2 -O2 -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################

63
config/ifort_xHost.cfg Normal file
View File

@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xHost -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

12
config/travis.cfg
View File

@ -11,9 +11,9 @@
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -g -fPIC
LAPACK_LIB : -llapack -lblas
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert
IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################
@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -march=native
FCFLAGS : -Ofast -march=native
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FC : -p -g
FCFLAGS : -Ofast -fimplicit-none
@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags
@ -61,5 +61,5 @@ FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp
IRPF90_FLAGS : --openmp

116
configure vendored
View File

@ -1,4 +1,4 @@
#!/bin/bash
#!/bin/bash
#
# Quantum Package configuration script
#
@ -14,20 +14,20 @@ unset CCXX
# Force GCC instead of ICC for dependencies
export CC=gcc
# Download submodules
git submodule init
git submodule update
# /!\ When updating version, update also etc files
EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
@ -44,7 +44,7 @@ Usage:
Options:
-c, --config=<file> Define a COMPILATION configuration file,
in "${QP_ROOT}/config/".
in "${QP_ROOT}/config/".
-h, --help Print the HELP message
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
@ -72,7 +72,7 @@ function execute () {
while read -r line; do
echo " " $line
_command+="${line} ;"
done
done
sleep 1
echo ""
printf "\e[0;94m"
@ -86,7 +86,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto
while true ; do
case "$1" in
-c|--config)
-c|--config)
case "$2" in
"") help ; break;;
*) if [[ -f $2 ]] ; then
@ -95,15 +95,15 @@ while true ; do
error "error: configuration file $2 not found."
exit 1
fi
esac
esac
shift 2;;
-i|--install)
case "$2" in
"") help ; break;;
*) PACKAGES="${PACKAGE} $2"
esac
esac
shift 2;;
-h|-help|--help)
-h|-help|--help)
help
exit 0;;
--) shift ; break ;;
@ -125,13 +125,13 @@ source quantum_package.rc
function fail() {
echo "You can try to install it using the -i option."
echo "Please refer to INSTALL.rst to install the missing dependencies."
exit 1
exit -1
}
function success() {
echo ""
echo "Configuration successful."
exit 1
exit 0
}
function download() {
@ -153,7 +153,7 @@ function find_exe() {
}
function find_python_lib() {
python2 -c "import $1" &> /dev/null && echo "$1" || not_found
python3 -c "import $1" &> /dev/null && echo "$1" || not_found
}
function find_lib() {
@ -177,15 +177,10 @@ function find_dir() {
}
# Extract EZFIO if needed
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
if [[ ${EZFIO} = $(not_found) ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file ${EZFIO_TGZ}
rm -rf ezfio
mv EZFIO ezfio
EOF
# Install IRPF90 if needed
IRPF90=$(find_exe irpf90)
if [[ ${IRPF90} = $(not_found) ]] ; then
make -C ${QP_ROOT}/external/irpf90
fi
@ -210,7 +205,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
fi
@ -227,16 +222,14 @@ EOF
elif [[ ${PACKAGE} = gmp ]] ; then
download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
execute << EOF
cd "\${QP_ROOT}"/external
tar --bzip2 --extract --file gmp.tar.bz2
rm gmp.tar.bz2
cd gmp*
tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
cd gmp-6.1.2
./configure --prefix=$QP_ROOT && make -j 8
make install
EOF
elif [[ ${PACKAGE} = libcap ]] ; then
download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
@ -245,7 +238,7 @@ EOF
tar --gunzip --extract --file libcap.tar.gz
rm libcap.tar.gz
cd libcap-*/libcap
prefix=$QP_ROOT make install
prefix=$QP_ROOT make BUILD_GPERF=no install
EOF
elif [[ ${PACKAGE} = bwrap ]] ; then
@ -262,21 +255,22 @@ EOF
elif [[ ${PACKAGE} = irpf90 ]] ; then
# When changing version of irpf90, don't forget to update etc/irpf90.rc
download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file irpf90.tar.gz
rm irpf90.tar.gz
cd irpf90-*
mv irpf90-* irpf90
cd irpf90
make
EOF
elif [[ ${PACKAGE} = zeromq ]] ; then
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
execute << EOF
export CC=gcc
export CXX=g++
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zeromq.tar.gz
rm zeromq.tar.gz
@ -302,7 +296,7 @@ EOF
cp f77_zmq_free.h "\${QP_ROOT}"/include
EOF
elif [[ ${PACKAGE} = ocaml ]] ; then
download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
@ -315,7 +309,7 @@ EOF
rm -rf ${HOME}/.opam
fi
export OPAMROOT=${HOME}/.opam
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
${QP_ROOT}/bin
@ -325,8 +319,8 @@ EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
#
# opam switch create ocaml-base-compiler.4.07.1
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
# opam switch create ocaml-base-compiler.4.11.1
opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
eval $(opam env)
opam install -y ${OCAML_PACKAGES} || exit 1
@ -335,27 +329,34 @@ EOF
# Conventional commands
execute << EOF
chmod +x "${QP_ROOT}"/external/opam_installer.sh
"${QP_ROOT}"/external/opam_installer.sh --no-backup
"${QP_ROOT}"/external/opam_installer.sh --no-backup
EOF
execute << EOF
rm --force ${QP_ROOT}/bin/opam
export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
echo ${QP_ROOT}/bin \
| sh ${QP_ROOT}/external/opam_installer.sh
| sh ${QP_ROOT}/external/opam_installer.sh
EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
# opam switch create ocaml-base-compiler.4.07.1 || exit 1
# opam switch create ocaml-base-compiler.4.11.1 || exit 1
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
eval $(opam env)
execute << EOF
opam install -y \${OCAML_PACKAGES} || exit 1
EOF
fi
elif [[ ${PACKAGE} = bse ]] ; then
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file bse.tar.gz
pip install -e basis_set_exchange-*
EOF
elif [[ ${PACKAGE} = zlib ]] ; then
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
@ -368,13 +369,13 @@ EOF
make && make install
EOF
elif [[ ${PACKAGE} = docopt ]] ; then
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file docopt.tar.gz
tar --gunzip --extract --file docopt.tar.gz
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
rm --recursive --force -- docopt-*/ docopt.tar.gz
EOF
@ -385,7 +386,7 @@ EOF
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file resultsFile.tar.gz
tar --gunzip --extract --file resultsFile.tar.gz
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
rm --recursive --force resultsFile-* resultsFile.tar.gz
EOF
@ -395,11 +396,14 @@ EOF
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar -zxf bats.tar.gz
tar -zxf bats.tar.gz
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
EOF
else
error "${PACKAGE} unknown."
fail
fi
@ -415,7 +419,7 @@ fi
IRPF90=$(find_exe irpf90)
if [[ ${IRPF90} = $(not_found) ]] ; then
error "IRPf90 (irpf90) is not installed."
error "IRPF90 (irpf90) is not installed."
fail
fi
@ -489,6 +493,14 @@ echo " (__)\ )\/\. "
echo " ||----w | "
echo " || || "
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
echo ""
echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
echo ""
echo " ./configure -i bse"
echo ""
echo "This will enable the usage of qp_basis to install extra basis sets."
echo ""
echo ""
printf "\e[m\n"
@ -499,15 +511,15 @@ fi
if [[ -f ${QP_ROOT}/build.ninja ]] ; then
[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
else
else
echo ""
echo "${QP_ROOT}/build.ninja does not exist,"
echo "you need to specify the COMPILATION configuration file."
echo "See ./configure --help for more details."
echo "See ./configure --help for more details."
echo ""
fi
exit 0

289
data/basis/00_README.rst
View File

@ -1,285 +1,8 @@
# IMPORTANT NOTICE:
# Basis sets were obtained from the old EMSL Basis Set Exchange web site
# (https://bse.pnl.gov/bse/portal) in 2015. Today, the new web site
# https://www.basissetexchange.org contains updated versions of the basis
# sets with eventually the same name, but different data.
#
# Users are advised to use data from www.basissetexchange.org instead of the
# file provided in this directory.
${QP_ROOT}/data/basis contains basis set files. Install here the basis set
files you use regularly. GAMESS US format is required.
# File Name on EMSL BSE Description
Basis sets can be easily downloaded from the Basis Set Exchange Website
https://www.basissetexchange.org , or using the command-line tool they
provide.
3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
3-21gsp '3-21GSP' VDZD Valence Double Zeta
3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization
3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms
4-22gsp '4-22GSP' VDZD Valence Double Zeta
4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
5zp '5ZP' All-electron 5 zeta plus polarization functions.
6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms
6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization
6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms
6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms
6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen
6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms
6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms
6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms
6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms
6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar)
6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar)
6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms
6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions
6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms
6zp '6ZP' All-electron 6 zeta plus polarization functions
ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms
ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials
ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials
ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials
ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality
apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
aug-5zp 'A5ZP' All-electron augmented 5ZP.
aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse
aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse
aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms
aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar)
aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms
aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse
aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms
aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization
aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms
aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms
aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms
aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
aug-dzp 'ADZP' All-electron augmented DZP.
aug-pc-0 'aug-pc-0' N/A
aug-pc-1 'aug-pc-1' N/A
aug-pc-2 'aug-pc-2' N/A
aug-pc-3 'aug-pc-3' N/A
aug-pc-4 'aug-pc-4' N/A
aug-pcj-0_2006 'aug-pcJ-0_2006' N/A
aug-pcj-0 'aug-pcJ-0' N/A
aug-pcj-1_2006 'aug-pcJ-1_2006' N/A
aug-pcj-1 'aug-pcJ-1' N/A
aug-pcj-2_2006 'aug-pcJ-2_2006' N/A
aug-pcj-2 'aug-pcJ-2' N/A
aug-pcj-3_2006 'aug-pcJ-3_2006' N/A
aug-pcj-3 'aug-pcJ-3' N/A
aug-pcj-4_2006 'aug-pcJ-4_2006' N/A
aug-pcj-4 'aug-pcJ-4' N/A
aug-pcS-0 'aug-pcS-0' N/A
aug-pcS-1 'aug-pcS-1' N/A
aug-pcs-2 'aug-pcS-2' N/A
aug-pcs-3 'aug-pcS-3' N/A
aug-pcs-4 'aug-pcS-4' N/A
aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized
aug-pcsseg-0 'aug-pcSseg-0' N/A
aug-pcsseg-1 'aug-pcSseg-1' N/A
aug-pcsseg-2 'aug-pcSseg-2' N/A
aug-pcsseg-3 'aug-pcSseg-3' N/A
aug-pcsseg-4 'aug-pcSseg-4' N/A
aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
aug-qzp 'AQZP' All-electron augmented QZP.
aug-tzp 'ATZP' All-electron augmented TZP.
cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions
cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pcv5z 'cc-pCV5Z' N/A
cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar
cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core
cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials
cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization
cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt
cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms
cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials
cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt
cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials
cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization
cc-pvqz-pp 'cc-pVQZ-PP' N/A
cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms.
cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set.
cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials
cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt
cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core
cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt
cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A
cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A
cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization
chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse
d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions
def2-qzvp 'Def2-QZVP' N/A
def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
def2-qzvpp 'Def2-QZVPP' N/A
def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions
def2-sv_p 'Def2-SV(P)' N/A
def2-svp 'Def2-SVP' N/A
def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions
def2-tzvp 'Def2-TZVP' N/A
def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
def2-tzvpp 'Def2-TZVPP' N/A
dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO
dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions
dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse
dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms
dzp 'DZP' All-electron double zeta plus polarization functions.
dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms
dzq 'DZQ' N/A
dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO
dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
ecp10mdf 'ECP10MDF' N/A
ecp60mdf 'ECP60MDF' N/A
iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms
iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms
jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP
lanl08f 'LANL08(f)' uncontracted basis set + f polarization
lanl08 'LANL08' Uncontracted basis set
lanl08+ 'LANL08+' uncontracted basis set + diffuse d function
lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP
lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP
lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions
lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization
lanl2tz 'LANL2TZ' N/A
lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function
m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals
maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z.
maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ.
maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z.
maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ
maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z
maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ.
may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP
mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set.
midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms
midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO
mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO
pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms
pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms
qzp 'QZP' All-electron quadruple zeta plus polarization functions.
rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP
rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP
rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP
sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A
sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO
sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row
sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO
sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO
sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization
svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse
svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg
svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms
svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg
svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions
svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions
tzp 'TZP' All-electron triple zeta plus polarization functions.
tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT
ugbs 'UGBS' UGBS basis by de Castro and Jorge
uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest)
uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate)
uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large)
uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large)
vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP
vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP
vtz_ahlrichs 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO
vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
# ; vim::nowrap
In addition, you can use the qp_basis tool to install new basis sets.

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!----------------------------------------------------------------------
! Basis Set Exchange
! Version v0.8.12
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 2ZaPa-NR
! Description: Double Zeta augmented + polarization (nonrelativistic)
! Role: orbital
! Version: 1 (Data from Supplemental Information of publications)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 4
1 0.1298677400E+02 0.1972161440E-01
2 0.1960089000E+01 0.1380691300E+00
3 0.4442700000E+00 0.4784779630E+00
4 0.1218710000E+00 0.5008373120E+00
S 1
1 0.1406792384E+00 0.1000000000E+01
S 1
1 0.3124407641E-01 0.1000000000E+01
P 1
1 0.8111606153E+00 0.1000000000E+01
HELIUM
S 5
1 0.9801372830E+02 0.7586225690E-02
2 0.1475700946E+02 0.5487230740E-01
3 0.3317613389E+01 0.2207809160E+00
4 0.8739514321E+00 0.4874323260E+00
5 0.2445736623E+00 0.3974345400E+00
S 1
1 0.6844347900E-00 0.1000000000E+01
S 1
1 0.2280097319E+00 0.1000000000E+01
P 1
1 0.1365291063E+01 0.1000000000E+01
LITHIUM
S 6
1 0.3657435440E+03 0.4356163519E-02
2 0.5487759300E+02 0.3163758177E-01
3 0.1269418300E+02 0.1422789030E+00
4 0.3442664000E+01 0.3880104214E+00
5 0.1059143000E+01 0.4901731100E+00
6 0.3155200000E+00 0.1090884707E+00
S 3
1 0.1059143000E+01 -0.7386141829E-01
2 0.3155200000E+00 -0.1038627878E-01
3 0.4751800000E-01 0.1021752008E+01
S 1
1 0.6386889034E-01 0.1000000000E+01
S 1
1 0.9018346536E-02 0.1000000000E+01
P 3
1 0.5658230000E+00 0.7325499503E-01
2 0.1049000000E+00 0.4260174382E+00
3 0.2896300000E-01 0.6554857463E+00
P 1
1 0.2620032560E-01 0.1000000000E+01
P 1
1 0.7996715000E-02 0.1000000000E+01
D 1
1 0.1218831751E+00 0.1000000000E+01
BERYLLIUM
S 6
1 0.8693164010E+03 0.3061668346E-02
2 0.1315873490E+03 0.2340412821E-01
3 0.2943462500E+02 0.1103608882E+00
4 0.8283441000E+01 0.3218803090E+00
5 0.2566731000E+01 0.5205478277E+00
6 0.7965380000E+00 0.1812061077E+00
S 5
1 0.8283441000E+01 -0.5818503344E-02
2 0.2566731000E+01 -0.4921179071E-01
3 0.7965380000E+00 -0.9952253544E-01
4 0.2365810000E+00 0.4212412345E+00
5 0.6826000000E-01 0.7068984290E+00
S 1
1 0.6529029979E-01 0.1000000000E+01
S 1
1 0.1969485100E-01 0.1000000000E+01
P 3
1 0.1491343000E+01 0.8918443113E-01
2 0.2906200000E+00 0.4509555912E+00
3 0.7534600000E-01 0.6335315822E+00
P 1
1 0.5955887917E-01 0.1000000000E+01
P 1
1 0.1953416700E-01 0.1000000000E+01
D 1
1 0.2518234584E+00 0.1000000000E+01
BORON
S 6
1 0.1420825823E+04 0.2928350492E-02
2 0.2152418370E+03 0.2246379694E-01
3 0.4815927900E+02 0.1064562907E+00
4 0.1359598300E+02 0.3174204005E+00
5 0.4252199000E+01 0.5147864157E+00
6 0.1339979000E+01 0.1952230230E+00
S 6
1 0.4815927900E+02 -0.9298943696E-03
2 0.1359598300E+02 -0.7772015323E-02
3 0.4252199000E+01 -0.6043304619E-01
4 0.1339979000E+01 -0.8688486619E-01
5 0.4040320000E+00 0.4626297967E+00
6 0.1164910000E+00 0.6668730181E+00
S 1
1 0.1107307037E+00 0.1000000000E+01
S 1
1 0.3215357325E-01 0.1000000000E+01
P 4
1 0.6000701000E+01 0.3547815024E-01
2 0.1240613000E+01 0.1979358801E+00
3 0.3368240000E+00 0.5039660479E+00
4 0.9562700000E-01 0.4806845912E+00
P 1
1 0.9405139564E-01 0.1000000000E+01
P 1
1 0.2360462671E-01 0.1000000000E+01
D 1
1 0.3915530981E+00 0.1000000000E+01
CARBON
S 7
1 0.4431768960E+04 0.1126061671E-02
2 0.6791821200E+03 0.8732020769E-02
3 0.1497658010E+03 0.4538037327E-01
4 0.4256773700E+02 0.1557978782E+00
5 0.1397208900E+02 0.3729581302E+00
6 0.4807170000E+01 0.4625091714E+00
7 0.1615022000E+01 0.1098400479E+00
S 6
1 0.4256773700E+02 -0.2310897249E-02
2 0.1397208900E+02 -0.1453731954E-01
3 0.4807170000E+01 -0.8415643744E-01
4 0.1615022000E+01 -0.2037762862E-01
5 0.5131410000E+00 0.5458602858E+00
6 0.1572840000E+00 0.5560976638E+00
S 1
1 0.1566899288E+00 0.1000000000E+01
S 1
1 0.4710599150E-01 0.1000000000E+01
P 4
1 0.9442539000E+01 0.3809696951E-01
2 0.2001672000E+01 0.2095159860E+00
3 0.5455030000E+00 0.5086254921E+00
4 0.1516190000E+00 0.4688007911E+00
P 1
1 0.1579354367E+00 0.1000000000E+01
P 1
1 0.4087366449E-01 0.1000000000E+01
D 1
1 0.6074318765E+00 0.1000000000E+01
NITROGEN
S 7
1 0.6086361610E+04 0.1121346695E-02
2 0.9340025700E+03 0.8677456551E-02
3 0.2062607910E+03 0.4508496665E-01
4 0.5868250100E+02 0.1553521687E+00
5 0.1929300800E+02 0.3736875266E+00
6 0.6661753000E+01 0.4612500986E+00
7 0.2250012000E+01 0.1103828059E+00
S 6
1 0.5868250100E+02 -0.2419469256E-02
2 0.1929300800E+02 -0.1577551006E-01
3 0.6661753000E+01 -0.8682335163E-01
4 0.2250012000E+01 -0.8902830622E-02
5 0.7174680000E+00 0.5548068925E+00
6 0.2184990000E+00 0.5420505988E+00
S 1
1 0.2134390181E+00 0.1000000000E+01
S 1
1 0.6069553046E-01 0.1000000000E+01
P 5
1 0.2666742400E+02 0.1463545201E-01
2 0.5956987000E+01 0.9158483996E-01
3 0.1744905000E+01 0.2981215002E+00
4 0.5564590000E+00 0.4977481443E+00
5 0.1731140000E+00 0.3383848532E+00
P 1
1 0.2270726086E+00 0.1000000000E+01
P 1
1 0.5753239271E-01 0.1000000000E+01
D 1
1 0.8853992832E+00 0.1000000000E+01
OXYGEN
S 7
1 0.8037107558E+04 0.1112674636E-02
2 0.1232703101E+04 0.8614189090E-02
3 0.2722852310E+03 0.4479101384E-01
4 0.7746967900E+02 0.1549325322E+00
5 0.2548922100E+02 0.3741034002E+00
6 0.8825615000E+01 0.4603852435E+00
7 0.2995343000E+01 0.1109971843E+00
S 6
1 0.7746967900E+02 -0.2517634976E-02
2 0.2548922100E+02 -0.1680207397E-01
3 0.8825615000E+01 -0.8923021683E-01
4 0.2995343000E+01 -0.3292778730E-03
5 0.9592800000E+00 0.5646333325E+00
6 0.2912670000E+00 0.5283721694E+00
S 1
1 0.2953643385E+00 0.1000000000E+01
S 1
1 0.7763529957E-01 0.1000000000E+01
P 5
1 0.3448340500E+02 0.1590954790E-01
2 0.7755883000E+01 0.9960510949E-01
3 0.2283024000E+01 0.3099926050E+00
4 0.7171690000E+00 0.4905619039E+00
5 0.2145740000E+00 0.3373392260E+00
P 1
1 0.2853356395E+00 0.1000000000E+01
P 1
1 0.6830216077E-01 0.1000000000E+01
D 1
1 0.1253413556E+01 0.1000000000E+01
FLUORINE
S 7
1 0.1024537363E+05 0.1107583316E-02
2 0.1571089738E+04 0.8575751160E-02
3 0.3471284760E+03 0.4460623641E-01
4 0.9879170100E+02 0.1546687967E+00
5 0.3253225600E+02 0.3744276417E+00
6 0.1128802800E+02 0.4596521074E+00
7 0.3843524000E+01 0.1114646099E+00
S 6
1 0.9879170100E+02 -0.2590309950E-02
2 0.3253225600E+02 -0.1758416480E-01
3 0.1128802800E+02 -0.9078089989E-01
4 0.3843524000E+01 0.6285889688E-02
5 0.1234023000E+01 0.5703225081E+00
6 0.3736610000E+00 0.5195039436E+00
S 1
1 0.3866156976E+00 0.1000000000E+01
S 1
1 0.9686809809E-01 0.1000000000E+01
P 6
1 0.8037271400E+02 0.6372584698E-02
2 0.1857364200E+02 0.4432012038E-01
3 0.5685417000E+01 0.1689011879E+00
4 0.1947181000E+01 0.3620610789E+00
5 0.6692920000E+00 0.4413531478E+00
6 0.2163470000E+00 0.2433000429E+00
P 1
1 0.3657761458E+00 0.1000000000E+01
P 1
1 0.8921714439E-01 0.1000000000E+01
D 1
1 0.1703134082E+01 0.1000000000E+01
NEON
S 7
1 0.1271663197E+05 0.1103964353E-02
2 0.1949760861E+04 0.8549482907E-02
3 0.4308106350E+03 0.4449311504E-01
4 0.1226212130E+03 0.1545645664E+00
5 0.4040455200E+02 0.3748712448E+00
6 0.1404087700E+02 0.4589717815E+00
7 0.4791185000E+01 0.1116279661E+00
S 6
1 0.1226212130E+03 -0.2648406500E-02
2 0.4040455200E+02 -0.1821501066E-01
3 0.1404087700E+02 -0.9188546255E-01
4 0.4791185000E+01 0.1183218831E-01
5 0.1540292000E+01 0.5741358449E+00
6 0.4650630000E+00 0.5129223070E+00
S 1
1 0.5199602174E+00 0.1000000000E+01
S 1
1 0.1404172680E+00 0.1000000000E+01
P 6
1 0.9973511900E+02 0.6561710276E-02
2 0.2316052700E+02 0.4593871188E-01
3 0.7109732000E+01 0.1735039749E+00
4 0.2438743000E+01 0.3650309938E+00
5 0.8330490000E+00 0.4377372808E+00
6 0.2664160000E+00 0.2415491519E+00
P 1
1 0.5291721764E+00 0.1000000000E+01
P 1
1 0.8520205300E-01 0.1000000000E+01
D 1
1 0.2230500121E+01 0.1000000000E+01
SODIUM
S 8
1 0.3834447581E+05 0.3602940889E-03
2 0.5745096696E+04 0.2838046608E-02
3 0.1291337183E+04 0.1469972431E-01
4 0.3692975940E+03 0.5722639241E-01
5 0.1214239800E+03 0.1738193249E+00
6 0.4334908300E+02 0.3783407084E+00
7 0.1626778900E+02 0.4136774342E+00
8 0.6246765000E+01 0.1115534724E+00
S 7
1 0.1214239800E+03 -0.3352513095E-02
2 0.4334908300E+02 -0.2344590476E-01
3 0.1626778900E+02 -0.8623792242E-01
4 0.6246765000E+01 -0.1538911682E-01
5 0.2356424000E+01 0.4558782686E+00
6 0.8109900000E+00 0.5945038867E+00
7 0.2244100000E+00 0.6484867676E-01
S 4
1 0.2356424000E+01 -0.8871285426E-03
2 0.8109900000E+00 -0.1058069179E+00
3 0.2244100000E+00 -0.1835987973E-01
4 0.4095000000E-01 0.1034516090E+01
S 1
1 0.5874356130E-01 0.1000000000E+01
S 1
1 0.8379234234E-02 0.1000000000E+01
P 6
1 0.9757872500E+02 0.1025846770E-01
2 0.2255209900E+02 0.6892036284E-01
3 0.6907969000E+01 0.2412414456E+00
4 0.2301503000E+01 0.4434329402E+00
5 0.7666220000E+00 0.4104067114E+00
6 0.2156310000E+00 0.8284299222E-01
P 4
1 0.2301503000E+01 0.4507931390E-02
2 0.7666220000E+00 -0.2224968413E-01
3 0.2156310000E+00 0.9176752119E-01
4 0.3260500000E-01 0.9649449913E+00
P 1
1 0.7746176482E-01 0.1000000000E+01
P 1
1 0.4930117000E-02 0.1000000000E+01
D 1
1 0.4657319752E+00 0.1000000000E+01
D 1
1 0.1008476556E+00 0.1000000000E+01
MAGNESIUM
S 8
1 0.3273235380E+05 0.5365397390E-03
2 0.5035281120E+04 0.4173405660E-02
3 0.1112216400E+04 0.2217672874E-01
4 0.3141451920E+03 0.8458359458E-01
5 0.1036092110E+03 0.2366887171E+00
6 0.3722053900E+02 0.4404612103E+00
7 0.1382466000E+02 0.3291285122E+00
8 0.5108696000E+01 0.3456535592E-01
S 7
1 0.1036092110E+03 -0.6909482627E-02
2 0.3722053900E+02 -0.4176097019E-01
3 0.1382466000E+02 -0.1045892464E+00
4 0.5108696000E+01 0.1555821141E+00
5 0.1825215000E+01 0.6644031791E+00
6 0.6163730000E+00 0.3273265683E+00
7 0.1927660000E+00 -0.2021600849E-01
S 4
1 0.1825215000E+01 -0.3500785208E-01
2 0.6163730000E+00 -0.1773664214E+00
3 0.1927660000E+00 0.3212208594E+00
4 0.5461400000E-01 0.8261938943E+00
S 1
1 0.4905289106E-01 0.1000000000E+01
S 1
1 0.1547310700E-01 0.1000000000E+01
S 1
1 0.8054710902E-02 0.1000000000E+01
P 6
1 0.1278339780E+03 0.9425167146E-02
2 0.2968475900E+02 0.6543505400E-01
3 0.9117451000E+01 0.2342608360E+00
4 0.3101314000E+01 0.4463824800E+00
5 0.1059175000E+01 0.4107565086E+00
6 0.3191520000E+00 0.7603532943E-01
P 4
1 0.3101314000E+01 0.5199500791E-02
2 0.1059175000E+01 -0.3335058622E-01
3 0.3191520000E+00 0.1789309935E+00
4 0.6469000000E-01 0.9084654408E+00
P 1
1 0.1523890037E+00 0.1000000000E+01
P 1
1 0.1311223500E-01 0.1000000000E+01
D 1
1 0.6119371619E+00 0.1000000000E+01
D 1
1 0.1702595179E+00 0.1000000000E+01
ALUMINIUM
S 8
1 0.4082547901E+05 0.4987480205E-03
2 0.6270790001E+04 0.3885300865E-02
3 0.1385836318E+04 0.2064819658E-01
4 0.3917488510E+03 0.7914319494E-01
5 0.1292970570E+03 0.2245247883E+00
6 0.4651436800E+02 0.4311648501E+00
7 0.1734486700E+02 0.3476344203E+00
8 0.6468821000E+01 0.4465388495E-01
S 7
1 0.3917488510E+03 -0.7394639078E-03
2 0.1292970570E+03 -0.6838524728E-02
3 0.4651436800E+02 -0.4271104197E-01
4 0.1734486700E+02 -0.1069549577E+00
5 0.6468821000E+01 0.1248287204E+00
6 0.2353064000E+01 0.6710983327E+00
7 0.8195240000E+00 0.3317426657E+00
S 4
1 0.2353064000E+01 -0.4818741688E-01
2 0.8195240000E+00 -0.2017863949E+00
3 0.2689900000E+00 0.4222569591E+00
4 0.8179600000E-01 0.7555163020E+00
S 1
1 0.7613224591E-01 0.1000000000E+01
S 1
1 0.2210027731E-01 0.1000000000E+01
P 6
1 0.2331154620E+03 0.4849129857E-02
2 0.5485399200E+02 0.3593575073E-01
3 0.1716149700E+02 0.1484886158E+00
4 0.6115644000E+01 0.3486943796E+00
5 0.2271581000E+01 0.4580671100E+00
6 0.8250320000E+00 0.2292235795E+00
P 5
1 0.6115644000E+01 -0.3264616317E-02
2 0.2271581000E+01 -0.4242517743E-02
3 0.8250320000E+00 -0.6994332094E-02
4 0.2704560000E+00 0.3671027570E+00
5 0.6975500000E-01 0.7434550205E+00
P 1
1 0.6296957853E-01 0.1000000000E+01
P 1
1 0.1632835606E-01 0.1000000000E+01
D 1
1 0.9520829872E+00 0.1000000000E+01
D 1
1 0.2063660192E+00 0.1000000000E+01
SILICON
S 8
1 0.4960155294E+05 0.4725011324E-03
2 0.7594783503E+04 0.3687559221E-02
3 0.1681447696E+04 0.1954954576E-01
4 0.4760480160E+03 0.7517153296E-01
5 0.1571213020E+03 0.2158659567E+00
6 0.5651703800E+02 0.4240914230E+00
7 0.2113061900E+02 0.3601669575E+00
8 0.7948902000E+01 0.5293035425E-01
S 7
1 0.1571213020E+03 -0.6131757363E-02
2 0.5651703800E+02 -0.3852121276E-01
3 0.2113061900E+02 -0.1089044354E+00
4 0.7948902000E+01 0.1092366340E+00
5 0.2940645000E+01 0.6634200424E+00
6 0.1050417000E+01 0.3640596774E+00
7 0.3554940000E+00 -0.1952083272E-01
S 4
1 0.2940645000E+01 -0.5888572504E-01
2 0.1050417000E+01 -0.2090662605E+00
3 0.3554940000E+00 0.4738999763E+00
4 0.1112000000E+00 0.7179628577E+00
S 1
1 0.1041166186E+00 0.1000000000E+01
S 1
1 0.3168183347E-01 0.1000000000E+01
P 6
1 0.2625857090E+03 0.5331646312E-02
2 0.6179888800E+02 0.3982295301E-01
3 0.1928091600E+02 0.1627058360E+00
4 0.6887412000E+01 0.3724389869E+00
5 0.2547172000E+01 0.4645605590E+00
6 0.9124430000E+00 0.1763045887E+00
P 5
1 0.6887412000E+01 -0.2726415092E-02
2 0.2547172000E+01 -0.1259369596E-01
3 0.9124430000E+00 0.4349643620E-01
4 0.3028160000E+00 0.4758643139E+00
5 0.8996900000E-01 0.6032366053E+00
P 1
1 0.8727769099E-01 0.1000000000E+01
P 1
1 0.2499303054E-01 0.1000000000E+01
D 1
1 0.1340694732E+01 0.1000000000E+01
D 1
1 0.2835946390E+00 0.1000000000E+01
PHOSPHORUS
S 8
1 0.5909335023E+05 0.4527086341E-03
2 0.9023148429E+04 0.3538123901E-02
3 0.2001094330E+04 0.1871285114E-01
4 0.5673109070E+03 0.7213118706E-01
5 0.1872126000E+03 0.2092043482E+00
6 0.6731761600E+02 0.4182568073E+00
7 0.2522118500E+02 0.3694143802E+00
8 0.9556388000E+01 0.5999791644E-01
S 7
1 0.5673109070E+03 -0.6650458265E-03
2 0.1872126000E+03 -0.6278942133E-02
3 0.6731761600E+02 -0.4048843031E-01
4 0.2522118500E+02 -0.1100411629E+00
5 0.9556388000E+01 0.9049651146E-01
6 0.3584991000E+01 0.6662061276E+00
7 0.1306440000E+01 0.3625408319E+00
S 4
1 0.3584991000E+01 -0.6458531010E-01
2 0.1306440000E+01 -0.2160550273E+00
3 0.4519060000E+00 0.5102471601E+00
4 0.1434700000E+00 0.6922733729E+00
S 1
1 0.1344021939E+00 0.1000000000E+01
S 1
1 0.3942858667E-01 0.1000000000E+01
P 6
1 0.3097911890E+03 0.5306290849E-02
2 0.7298400300E+02 0.4001884086E-01
3 0.2280767300E+02 0.1642557963E+00
4 0.8187361000E+01 0.3784539000E+00
5 0.3049072000E+01 0.4656224281E+00
6 0.1102292000E+01 0.1622231590E+00
P 5
1 0.8187361000E+01 -0.3193621694E-02
2 0.3049072000E+01 -0.1616477772E-01
3 0.1102292000E+01 0.7402110937E-01
4 0.3725850000E+00 0.5202271126E+00
5 0.1159720000E+00 0.5346492324E+00
P 1
1 0.1176148966E+00 0.1000000000E+01
P 1
1 0.3391675834E-01 0.1000000000E+01
D 1
1 0.1671078011E+01 0.1000000000E+01
D 1
1 0.3761010137E+00 0.1000000000E+01
SULFUR
S 8
1 0.6909063871E+05 0.4387995563E-03
2 0.1053024604E+05 0.3432127370E-02
3 0.2338469943E+04 0.1811987347E-01
4 0.6636123990E+03 0.6997127864E-01
5 0.2189555130E+03 0.2044452401E+00
6 0.7871016600E+02 0.4138878758E+00
7 0.2953735300E+02 0.3757729840E+00
8 0.1125432700E+02 0.6540991854E-01
S 7
1 0.6636123990E+03 -0.6434491907E-03
2 0.2189555130E+03 -0.6145249869E-02
3 0.7871016600E+02 -0.3997291772E-01
4 0.2953735300E+02 -0.1113315720E+00
5 0.1125432700E+02 0.8090191229E-01
6 0.4267535000E+01 0.6657903953E+00
7 0.1579281000E+01 0.3701202757E+00
S 4
1 0.4267535000E+01 -0.7142092823E-01
2 0.1579281000E+01 -0.2179502883E+00
3 0.5555790000E+00 0.5425902593E+00
4 0.1784570000E+00 0.6673922764E+00
S 1
1 0.1687951056E+00 0.1000000000E+01
S 1
1 0.4853805949E-01 0.1000000000E+01
P 6
1 0.3563286260E+03 0.5401161688E-02
2 0.8397446900E+02 0.4095258891E-01
3 0.2629578500E+02 0.1680574946E+00
4 0.9467111000E+01 0.3874413537E+00
5 0.3545298000E+01 0.4632448655E+00
6 0.1292540000E+01 0.1465188185E+00
P 5
1 0.9467111000E+01 -0.3829600704E-02
2 0.3545298000E+01 -0.1882778794E-01
3 0.1292540000E+01 0.1104480480E+00
4 0.4395040000E+00 0.5430389378E+00
5 0.1352320000E+00 0.4889929135E+00
P 1
1 0.1405972125E+00 0.1000000000E+01
P 1
1 0.3937582884E-01 0.1000000000E+01
D 1
1 0.2178154923E+01 0.1000000000E+01
D 1
1 0.4771591702E+00 0.1000000000E+01
CHLORINE
S 8
1 0.7979453309E+05 0.4275413947E-03
2 0.1214195268E+05 0.3346523476E-02
3 0.2699328154E+04 0.1764234074E-01
4 0.7666154550E+03 0.6822944122E-01
5 0.2528930690E+03 0.2005845580E+00
6 0.9088789100E+02 0.4101963998E+00
7 0.3415517000E+02 0.3807853908E+00
8 0.1307582000E+02 0.7004027544E-01
S 7
1 0.7666154550E+03 -0.6262609041E-03
2 0.2528930690E+03 -0.6046036693E-02
3 0.9088789100E+02 -0.3959179631E-01
4 0.3415517000E+02 -0.1124541765E+00
5 0.1307582000E+02 0.7328691275E-01
6 0.5003144000E+01 0.6655596413E+00
7 0.1875025000E+01 0.3760646876E+00
S 5
1 0.1307582000E+02 0.2210333984E-02
2 0.5003144000E+01 -0.8391342874E-01
3 0.1875025000E+01 -0.2159891771E+00
4 0.6683870000E+00 0.5631145456E+00
5 0.2163320000E+00 0.6517126381E+00
S 1
1 0.2072007030E+00 0.1000000000E+01
S 1
1 0.5800129414E-01 0.1000000000E+01
P 6
1 0.4075055500E+03 0.5450849435E-02
2 0.9607226300E+02 0.4153463234E-01
3 0.3014191300E+02 0.1706146413E+00
4 0.1088240500E+02 0.3941475213E+00
5 0.4098621000E+01 0.4604289055E+00
6 0.1509131000E+01 0.1357630349E+00
P 5
1 0.1088240500E+02 -0.4746765202E-02
2 0.4098621000E+01 -0.1983797362E-01
3 0.1509131000E+01 0.1374920328E+00
4 0.5190200000E+00 0.5542908524E+00
5 0.1601450000E+00 0.4569224728E+00
P 1
1 0.1743614453E+00 0.1000000000E+01
P 1
1 0.4718451221E-01 0.1000000000E+01
D 1
1 0.3083780711E+01 0.1000000000E+01
D 1
1 0.5932966344E+00 0.1000000000E+01
ARGON
S 9
1 0.9108072877E+05 0.4188709077E-03
2 0.1383967937E+05 0.3280153768E-02
3 0.3080216121E+04 0.1726656599E-01
4 0.8755900160E+03 0.6681974266E-01
5 0.2888562720E+03 0.1974342709E+00
6 0.1038047600E+03 0.4068612238E+00
7 0.3905749900E+02 0.3847290288E+00
8 0.1501248800E+02 0.7349683796E-01
9 0.5787508000E+01 0.1323187019E-02
S 7
1 0.8755900160E+03 -0.5962113103E-03
2 0.2888562720E+03 -0.5998182523E-02
3 0.1038047600E+03 -0.3896149822E-01
4 0.3905749900E+02 -0.1137301081E+00
5 0.1501248800E+02 0.6912837654E-01
6 0.5787508000E+01 0.6587496584E+00
7 0.2191690000E+01 0.3862703852E+00
S 6
1 0.3905749900E+02 0.5091331303E-04
2 0.1501248800E+02 0.3183357322E-02
3 0.5787508000E+01 -0.9313800065E-01
4 0.2191690000E+01 -0.2117032651E+00
5 0.7896030000E+00 0.5792393623E+00
6 0.2569330000E+00 0.6380094534E+00
S 1
1 0.8192685943E+00 0.1000000000E+01
S 1
1 0.8360475600E-01 0.1000000000E+01
P 6
1 0.4626698740E+03 0.5477653527E-02
2 0.1091143370E+03 0.4195722347E-01
3 0.3429081400E+02 0.1724550489E+00
4 0.1241350700E+02 0.3996628618E+00
5 0.4700524000E+01 0.4564647737E+00
6 0.1747099000E+01 0.1292381689E+00
P 6
1 0.3429081400E+02 -0.2173526680E-02
2 0.1241350700E+02 -0.7888769039E-02
3 0.4700524000E+01 -0.2483474690E-01
4 0.1747099000E+01 0.1590366970E+00
5 0.6080710000E+00 0.5609591239E+00
6 0.1890840000E+00 0.4336519009E+00
P 1
1 0.1004779280E+01 0.1000000000E+01
P 1
1 0.5879701400E-01 0.1000000000E+01
D 1
1 0.1842774737E+01 0.1000000000E+01
D 1
1 0.7211428877E+00 0.1000000000E+01
$END

955
data/basis/2zapa-nr-cv Normal file
View File

@ -0,0 +1,955 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version v0.8.12
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 2ZaPa-NR-CV
! Description: Double zeta augmented +polarization (nonrelativistic +
! core-valence)
! Role: orbital
! Version: 1 (Data from Supplemental Information of publications
! (modified))
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 4
1 0.1298677400E+02 0.1972161440E-01
2 0.1960089000E+01 0.1380691300E+00
3 0.4442700000E+00 0.4784779630E+00
4 0.1218710000E+00 0.5008373120E+00
S 1
1 0.1406792384E+00 0.1000000000E+01
S 1
1 0.3124407641E-01 0.1000000000E+01
P 1
1 0.8111606153E+00 0.1000000000E+01
HELIUM
S 5
1 0.9801372830E+02 0.7586225690E-02
2 0.1475700946E+02 0.5487230740E-01
3 0.3317613389E+01 0.2207809160E+00
4 0.8739514321E+00 0.4874323260E+00
5 0.2445736623E+00 0.3974345400E+00
S 1
1 0.6844347900E-00 0.1000000000E+01
S 1
1 0.2280097319E+00 0.1000000000E+01
P 1
1 0.1365291063E+01 0.1000000000E+01
LITHIUM
S 6
1 0.3657435440E+03 0.4356163519E-02
2 0.5487759300E+02 0.3163758177E-01
3 0.1269418300E+02 0.1422789030E+00
4 0.3442664000E+01 0.3880104214E+00
5 0.1059143000E+01 0.4901731100E+00
6 0.3155200000E+00 0.1090884707E+00
S 3
1 0.1059143000E+01 -0.7386141829E-01
2 0.3155200000E+00 -0.1038627878E-01
3 0.4751800000E-01 0.1021752008E+01
S 1
1 0.2383933700E+02 1.0000000
S 1
1 0.4806905000E+01 1.0000000
S 1
1 0.5540860000E+00 1.0000000
S 1
1 0.6386889034E-01 0.1000000000E+01
S 1
1 0.9018346536E-02 0.1000000000E+01
P 3
1 0.5658230000E+00 0.7325499503E-01
2 0.1049000000E+00 0.4260174382E+00
3 0.2896300000E-01 0.6554857463E+00
P 1
1 0.8269898000E+01 1.0000000
P 1
1 0.2071170000E+01 1.0000000
P 1
1 0.2329490000E+00 1.0000000
P 1
1 0.2620032560E-01 0.1000000000E+01
P 1
1 0.7996715000E-02 0.1000000000E+01
D 1
1 0.1218831751E+00 0.1000000000E+01
BERYLLIUM
S 6
1 0.8693164010E+03 0.3061668346E-02
2 0.1315873490E+03 0.2340412821E-01
3 0.2943462500E+02 0.1103608882E+00
4 0.8283441000E+01 0.3218803090E+00
5 0.2566731000E+01 0.5205478277E+00
6 0.7965380000E+00 0.1812061077E+00
S 5
1 0.8283441000E+01 -0.5818503344E-02
2 0.2566731000E+01 -0.4921179071E-01
3 0.7965380000E+00 -0.9952253544E-01
4 0.2365810000E+00 0.4212412345E+00
5 0.6826000000E-01 0.7068984290E+00
S 1
1 0.4510395900E+02 1.0000000
S 1
1 0.9046168000E+01 1.0000000
S 1
1 0.7685220000E+00 1.0000000
S 1
1 0.6529029979E-01 0.1000000000E+01
S 1
1 0.1969485100E-01 0.1000000000E+01
P 3
1 0.1491343000E+01 0.8918443113E-01
2 0.2906200000E+00 0.4509555912E+00
3 0.7534600000E-01 0.6335315822E+00
P 1
1 0.1546231000E+02 1.0000000
P 1
1 0.3944768000E+01 1.0000000
P 1
1 0.2349450000E+00 1.0000000
P 1
1 0.5955887917E-01 0.1000000000E+01
P 1
1 0.1953416700E-01 0.1000000000E+01
D 1
1 0.2518234584E+00 0.1000000000E+01
BORON
S 6
1 0.1420825823E+04 0.2928350492E-02
2 0.2152418370E+03 0.2246379694E-01
3 0.4815927900E+02 0.1064562907E+00
4 0.1359598300E+02 0.3174204005E+00
5 0.4252199000E+01 0.5147864157E+00
6 0.1339979000E+01 0.1952230230E+00
S 6
1 0.4815927900E+02 -0.9298943696E-03
2 0.1359598300E+02 -0.7772015323E-02
3 0.4252199000E+01 -0.6043304619E-01
4 0.1339979000E+01 -0.8688486619E-01
5 0.4040320000E+00 0.4626297967E+00
6 0.1164910000E+00 0.6668730181E+00
S 1
1 0.4319623100E+02 1.0000000
S 1
1 0.2718021000E+01 1.0000000
S 1
1 0.5486050000E+00 1.0000000
S 1
1 0.1107307037E+00 0.1000000000E+01
S 1
1 0.3215357325E-01 0.1000000000E+01
P 4
1 0.6000701000E+01 0.3547815024E-01
2 0.1240613000E+01 0.1979358801E+00
3 0.3368240000E+00 0.5039660479E+00
4 0.9562700000E-01 0.4806845912E+00
P 1
1 0.2476782100E+02 1.0000000
P 1
1 0.6365566000E+01 1.0000000
P 1
1 0.59869000000E+00 1.0000000
P 1
1 0.9405139564E-01 0.1000000000E+01
P 1
1 0.2360462671E-01 0.1000000000E+01
D 1
1 0.3915530981E+00 0.1000000000E+01
CARBON
S 7
1 0.4431768960E+04 0.1126061671E-02
2 0.6791821200E+03 0.8732020769E-02
3 0.1497658010E+03 0.4538037327E-01
4 0.4256773700E+02 0.1557978782E+00
5 0.1397208900E+02 0.3729581302E+00
6 0.4807170000E+01 0.4625091714E+00
7 0.1615022000E+01 0.1098400479E+00
S 6
1 0.4256773700E+02 -0.2310897249E-02
2 0.1397208900E+02 -0.1453731954E-01
3 0.4807170000E+01 -0.8415643744E-01
4 0.1615022000E+01 -0.2037762862E-01
5 0.5131410000E+00 0.5458602858E+00
6 0.1572840000E+00 0.5560976638E+00
S 1
1 0.6366291800E+02 1.0000000
S 1
1 0.4055751000E+01 1.0000000
S 1
1 0.7971800000E+00 1.0000000
S 1
1 0.1566899288E+00 0.1000000000E+01
S 1
1 0.4710599150E-01 0.1000000000E+01
P 4
1 0.9442539000E+01 0.3809696951E-01
2 0.2001672000E+01 0.2095159860E+00
3 0.5455030000E+00 0.5086254921E+00
4 0.1516190000E+00 0.4688007911E+00
P 1
1 0.3649062000E+02 1.0000000
P 1
1 0.9449406000E+01 1.0000000
P 1
1 0.1221640000E+01 1.0000000
P 1
1 0.1579354367E+00 0.1000000000E+01
P 1
1 0.4087366449E-01 0.1000000000E+01
D 1
1 0.6074318765E+00 0.1000000000E+01
NITROGEN
S 7
1 0.6086361610E+04 0.1121346695E-02
2 0.9340025700E+03 0.8677456551E-02
3 0.2062607910E+03 0.4508496665E-01
4 0.5868250100E+02 0.1553521687E+00
5 0.1929300800E+02 0.3736875266E+00
6 0.6661753000E+01 0.4612500986E+00
7 0.2250012000E+01 0.1103828059E+00
S 6
1 0.5868250100E+02 -0.2419469256E-02
2 0.1929300800E+02 -0.1577551006E-01
3 0.6661753000E+01 -0.8682335163E-01
4 0.2250012000E+01 -0.8902830622E-02
5 0.7174680000E+00 0.5548068925E+00
6 0.2184990000E+00 0.5420505988E+00
S 1
1 0.8618671600E+02 1.0000000
S 1
1 0.5541368000E+01 1.0000000
S 1
1 0.1087540000E+01 1.0000000
S 1
1 0.2134390181E+00 0.1000000000E+01
S 1
1 0.6069553046E-01 0.1000000000E+01
P 5
1 0.2666742400E+02 0.1463545201E-01
2 0.5956987000E+01 0.9158483996E-01
3 0.1744905000E+01 0.2981215002E+00
4 0.5564590000E+00 0.4977481443E+00
5 0.1731140000E+00 0.3383848532E+00
P 1
1 0.5042692800E+02 1.0000000
P 1
1 0.1311195400E+02 1.0000000
P 1
1 0.1725500000E+01 1.0000000
P 1
1 0.2270726086E+00 0.1000000000E+01
P 1
1 0.5753239271E-01 0.1000000000E+01
D 1
1 0.8853992832E+00 0.1000000000E+01
OXYGEN
S 7
1 0.8037107558E+04 0.1112674636E-02
2 0.1232703101E+04 0.8614189090E-02
3 0.2722852310E+03 0.4479101384E-01
4 0.7746967900E+02 0.1549325322E+00
5 0.2548922100E+02 0.3741034002E+00
6 0.8825615000E+01 0.4603852435E+00
7 0.2995343000E+01 0.1109971843E+00
S 6
1 0.7746967900E+02 -0.2517634976E-02
2 0.2548922100E+02 -0.1680207397E-01
3 0.8825615000E+01 -0.8923021683E-01
4 0.2995343000E+01 -0.3292778730E-03
5 0.9592800000E+00 0.5646333325E+00
6 0.2912670000E+00 0.5283721694E+00
S 1
1 0.1116301760E+03 1.0000000
S 1
1 0.7235349000E+01 1.0000000
S 1
1 0.1461800000E+01 1.0000000
S 1
1 0.2953643385E+00 0.1000000000E+01
S 1
1 0.7763529957E-01 0.1000000000E+01
P 5
1 0.3448340500E+02 0.1590954790E-01
2 0.7755883000E+01 0.9960510949E-01
3 0.2283024000E+01 0.3099926050E+00
4 0.7171690000E+00 0.4905619039E+00
5 0.2145740000E+00 0.3373392260E+00
P 1
1 0.6642733800E+02 1.0000000
P 1
1 0.1731429000E+02 1.0000000
P 1
1 0.2222690000E+01 1.0000000
P 1
1 0.2853356395E+00 0.1000000000E+01
P 1
1 0.6830216077E-01 0.1000000000E+01
D 1
1 0.1253413556E+01 0.1000000000E+01
FLUORINE
S 7
1 0.1024537363E+05 0.1107583316E-02
2 0.1571089738E+04 0.8575751160E-02
3 0.3471284760E+03 0.4460623641E-01
4 0.9879170100E+02 0.1546687967E+00
5 0.3253225600E+02 0.3744276417E+00
6 0.1128802800E+02 0.4596521074E+00
7 0.3843524000E+01 0.1114646099E+00
S 6
1 0.9879170100E+02 -0.2590309950E-02
2 0.3253225600E+02 -0.1758416480E-01
3 0.1128802800E+02 -0.9078089989E-01
4 0.3843524000E+01 0.6285889688E-02
5 0.1234023000E+01 0.5703225081E+00
6 0.3736610000E+00 0.5195039436E+00
S 1
1 0.1386982750E+03 1.0000000
S 1
1 0.9023519000E+01 1.0000000
S 1
1 0.1867700000E+01 1.0000000
S 1
1 0.3866156976E+00 0.1000000000E+01
S 1
1 0.9686809809E-01 0.1000000000E+01
P 6
1 0.8037271400E+02 0.6372584698E-02
2 0.1857364200E+02 0.4432012038E-01
3 0.5685417000E+01 0.1689011879E+00
4 0.1947181000E+01 0.3620610789E+00
5 0.6692920000E+00 0.4413531478E+00
6 0.2163470000E+00 0.2433000429E+00
P 1
1 0.8467565300E+02 1.0000000
P 1
1 0.2212758400E+02 1.0000000
P 1
1 0.2844900000E+01 1.0000000
P 1
1 0.3657761458E+00 0.1000000000E+01
P 1
1 0.8921714439E-01 0.1000000000E+01
D 1
1 0.1703134082E+01 0.1000000000E+01
NEON
S 7
1 0.1271663197E+05 0.1103964353E-02
2 0.1949760861E+04 0.8549482907E-02
3 0.4308106350E+03 0.4449311504E-01
4 0.1226212130E+03 0.1545645664E+00
5 0.4040455200E+02 0.3748712448E+00
6 0.1404087700E+02 0.4589717815E+00
7 0.4791185000E+01 0.1116279661E+00
S 6
1 0.1226212130E+03 -0.2648406500E-02
2 0.4040455200E+02 -0.1821501066E-01
3 0.1404087700E+02 -0.9188546255E-01
4 0.4791185000E+01 0.1183218831E-01
5 0.1540292000E+01 0.5741358449E+00
6 0.4650630000E+00 0.5129223070E+00
S 1
1 0.1687700700E+03 1.0000000
S 1
1 0.1102362300E+02 1.0000000
S 1
1 0.2394120000E+01 1.0000000
S 1
1 0.5199602174E+00 0.1000000000E+01
S 1
1 0.1404172680E+00 0.1000000000E+01
P 6
1 0.9973511900E+02 0.6561710276E-02
2 0.2316052700E+02 0.4593871188E-01
3 0.7109732000E+01 0.1735039749E+00
4 0.2438743000E+01 0.3650309938E+00
5 0.8330490000E+00 0.4377372808E+00
6 0.2664160000E+00 0.2415491519E+00
P 1
1 0.1058238310E+03 1.0000000
P 1
1 0.2775301200E+02 1.0000000
P 1
1 0.3832240000E+01 1.0000000
P 1
1 0.5291721764E+00 0.1000000000E+01
P 1
1 0.8520205300E-01 0.1000000000E+01
D 1
1 0.2230500121E+01 0.1000000000E+01
SODIUM
S 8
1 0.3834447581E+05 0.3602940889E-03
2 0.5745096696E+04 0.2838046608E-02
3 0.1291337183E+04 0.1469972431E-01
4 0.3692975940E+03 0.5722639241E-01
5 0.1214239800E+03 0.1738193249E+00
6 0.4334908300E+02 0.3783407084E+00
7 0.1626778900E+02 0.4136774342E+00
8 0.6246765000E+01 0.1115534724E+00
S 7
1 0.1214239800E+03 -0.3352513095E-02
2 0.4334908300E+02 -0.2344590476E-01
3 0.1626778900E+02 -0.8623792242E-01
4 0.6246765000E+01 -0.1538911682E-01
5 0.2356424000E+01 0.4558782686E+00
6 0.8109900000E+00 0.5945038867E+00
7 0.2244100000E+00 0.6484867676E-01
S 4
1 0.2356424000E+01 -0.8871285426E-03
2 0.8109900000E+00 -0.1058069179E+00
3 0.2244100000E+00 -0.1835987973E-01
4 0.4095000000E-01 0.1034516090E+01
S 1
1 0.2054912600E+02 1.0000000
S 1
1 0.6827759000E+01 1.0000000
S 1
1 0.2268626000E+01 1.0000000
S 1
1 0.5874356130E-01 0.1000000000E+01
S 1
1 0.8379234234E-02 0.1000000000E+01
P 6
1 0.9757872500E+02 0.1025846770E-01
2 0.2255209900E+02 0.6892036284E-01
3 0.6907969000E+01 0.2412414456E+00
4 0.2301503000E+01 0.4434329402E+00
5 0.7666220000E+00 0.4104067114E+00
6 0.2156310000E+00 0.8284299222E-01
P 4
1 0.2301503000E+01 0.4507931390E-02
2 0.7666220000E+00 -0.2224968413E-01
3 0.2156310000E+00 0.9176752119E-01
4 0.3260500000E-01 0.9649449913E+00
P 1
1 0.6420210900E+02 1.0000000
P 1
1 0.6582819000E+01 1.0000000
P 1
1 0.6749540000E+00 1.0000000
P 1
1 0.7746176482E-01 0.1000000000E+01
P 1
1 0.4930117000E-02 0.1000000000E+01
D 1
1 0.6495397000E+01 1.0000000
D 1
1 0.1736025000E+01 1.0000000
D 1
1 0.4657319752E+00 0.1000000000E+01
D 1
1 0.1008476556E+00 0.1000000000E+01
MAGNESIUM
S 8
1 0.3273235380E+05 0.5365397390E-03
2 0.5035281120E+04 0.4173405660E-02
3 0.1112216400E+04 0.2217672874E-01
4 0.3141451920E+03 0.8458359458E-01
5 0.1036092110E+03 0.2366887171E+00
6 0.3722053900E+02 0.4404612103E+00
7 0.1382466000E+02 0.3291285122E+00
8 0.5108696000E+01 0.3456535592E-01
S 7
1 0.1036092110E+03 -0.6909482627E-02
2 0.3722053900E+02 -0.4176097019E-01
3 0.1382466000E+02 -0.1045892464E+00
4 0.5108696000E+01 0.1555821141E+00
5 0.1825215000E+01 0.6644031791E+00
6 0.6163730000E+00 0.3273265683E+00
7 0.1927660000E+00 -0.2021600849E-01
S 4
1 0.1825215000E+01 -0.3500785208E-01
2 0.6163730000E+00 -0.1773664214E+00
3 0.1927660000E+00 0.3212208594E+00
4 0.5461400000E-01 0.8261938943E+00
S 1
1 0.2535836400E+02 1.0000000
S 1
1 0.8608040000E+01 1.0000000
S 1
1 0.2922048000E+01 1.0000000
S 1
1 0.9919057000E+00 1.0000000
S 1
1 0.2205807000E+00 1.0000000
S 1
1 0.4905289106E-01 0.1000000000E+01
S 1
1 0.1547310700E-01 0.1000000000E+01
S 1
1 0.8054710902E-02 0.1000000000E+01
P 6
1 0.1278339780E+03 0.9425167146E-02
2 0.2968475900E+02 0.6543505400E-01
3 0.9117451000E+01 0.2342608360E+00
4 0.3101314000E+01 0.4463824800E+00
5 0.1059175000E+01 0.4107565086E+00
6 0.3191520000E+00 0.7603532943E-01
P 4
1 0.3101314000E+01 0.5199500791E-02
2 0.1059175000E+01 -0.3335058622E-01
3 0.3191520000E+00 0.1789309935E+00
4 0.6469000000E-01 0.9084654408E+00
P 1
1 0.7535217200E+02 1.0000000
P 1
1 0.8964418000E+01 1.0000000
P 1
1 0.1066470000E+01 1.0000000
P 1
1 0.4031356000E+00 1.0000000
P 1
1 0.1523890037E+00 0.1000000000E+01
P 1
1 0.1311223500E-01 0.1000000000E+01
D 1
1 0.1019489800E+02 1.0000000
D 1
1 0.2901793000E+01 1.0000000
D 1
1 0.6119371619E+00 0.1000000000E+01
D 1
1 0.1702595179E+00 0.1000000000E+01
ALUMINIUM
S 8
1 0.4082547901E+05 0.4987480205E-03
2 0.6270790001E+04 0.3885300865E-02
3 0.1385836318E+04 0.2064819658E-01
4 0.3917488510E+03 0.7914319494E-01
5 0.1292970570E+03 0.2245247883E+00
6 0.4651436800E+02 0.4311648501E+00
7 0.1734486700E+02 0.3476344203E+00
8 0.6468821000E+01 0.4465388495E-01
S 7
1 0.3917488510E+03 -0.7394639078E-03
2 0.1292970570E+03 -0.6838524728E-02
3 0.4651436800E+02 -0.4271104197E-01
4 0.1734486700E+02 -0.1069549577E+00
5 0.6468821000E+01 0.1248287204E+00
6 0.2353064000E+01 0.6710983327E+00
7 0.8195240000E+00 0.3317426657E+00
S 4
1 0.2353064000E+01 -0.4818741688E-01
2 0.8195240000E+00 -0.2017863949E+00
3 0.2689900000E+00 0.4222569591E+00
4 0.8179600000E-01 0.7555163020E+00
S 1
1 0.3076459300E+02 1.0000000
S 1
1 0.1060430800E+02 1.0000000
S 1
1 0.3655219000E+01 1.0000000
S 1
1 0.5275220000E+00 1.0000000
S 1
1 0.7613224591E-01 0.1000000000E+01
S 1
1 0.2210027731E-01 0.1000000000E+01
P 6
1 0.2331154620E+03 0.4849129857E-02
2 0.5485399200E+02 0.3593575073E-01
3 0.1716149700E+02 0.1484886158E+00
4 0.6115644000E+01 0.3486943796E+00
5 0.2271581000E+01 0.4580671100E+00
6 0.8250320000E+00 0.2292235795E+00
P 5
1 0.6115644000E+01 -0.3264616317E-02
2 0.2271581000E+01 -0.4242517743E-02
3 0.8250320000E+00 -0.6994332094E-02
4 0.2704560000E+00 0.3671027570E+00
5 0.6975500000E-01 0.7434550205E+00
P 1
1 0.8872513400E+02 1.0000000
P 1
1 0.1129368700E+02 1.0000000
P 1
1 0.1437556000E+01 1.0000000
P 1
1 0.3008690000E+00 1.0000000
P 1
1 0.6296957853E-01 0.1000000000E+01
P 1
1 0.1632835606E-01 0.1000000000E+01
D 1
1 0.1368660000E+02 1.0000000
D 1
1 0.3959412000E+01 1.0000000
D 1
1 0.9520829872E+00 0.1000000000E+01
D 1
1 0.2063660192E+00 0.1000000000E+01
SILICON
S 8
1 0.4960155294E+05 0.4725011324E-03
2 0.7594783503E+04 0.3687559221E-02
3 0.1681447696E+04 0.1954954576E-01
4 0.4760480160E+03 0.7517153296E-01
5 0.1571213020E+03 0.2158659567E+00
6 0.5651703800E+02 0.4240914230E+00
7 0.2113061900E+02 0.3601669575E+00
8 0.7948902000E+01 0.5293035425E-01
S 7
1 0.1571213020E+03 -0.6131757363E-02
2 0.5651703800E+02 -0.3852121276E-01
3 0.2113061900E+02 -0.1089044354E+00
4 0.7948902000E+01 0.1092366340E+00
5 0.2940645000E+01 0.6634200424E+00
6 0.1050417000E+01 0.3640596774E+00
7 0.3554940000E+00 -0.1952083272E-01
S 4
1 0.2940645000E+01 -0.5888572504E-01
2 0.1050417000E+01 -0.2090662605E+00
3 0.3554940000E+00 0.4738999763E+00
4 0.1112000000E+00 0.7179628577E+00
S 1
1 0.3758696000E+02 1.0000000
S 1
1 0.1320427700E+02 1.0000000
S 1
1 0.4638655000E+01 1.0000000
S 1
1 0.6949540000E+00 1.0000000
S 1
1 0.1041166186E+00 0.1000000000E+01
S 1
1 0.3168183347E-01 0.1000000000E+01
P 6
1 0.2625857090E+03 0.5331646312E-02
2 0.6179888800E+02 0.3982295301E-01
3 0.1928091600E+02 0.1627058360E+00
4 0.6887412000E+01 0.3724389869E+00
5 0.2547172000E+01 0.4645605590E+00
6 0.9124430000E+00 0.1763045887E+00
P 5
1 0.6887412000E+01 -0.2726415092E-02
2 0.2547172000E+01 -0.1259369596E-01
3 0.9124430000E+00 0.4349643620E-01
4 0.3028160000E+00 0.4758643139E+00
5 0.8996900000E-01 0.6032366053E+00
P 1
1 0.1035424740E+03 1.0000000
P 1
1 0.1395634300E+02 1.0000000
P 1
1 0.1881156000E+01 1.0000000
P 1
1 0.4051950000E+00 1.0000000
P 1
1 0.8727769099E-01 0.1000000000E+01
P 1
1 0.2499303054E-01 0.1000000000E+01
D 1
1 0.1768897300E+02 1.0000000
D 1
1 0.5172141000E+01 1.0000000
D 1
1 0.1340694732E+01 0.1000000000E+01
D 1
1 0.2835946390E+00 0.1000000000E+01
PHOSPHORUS
S 8
1 0.5909335023E+05 0.4527086341E-03
2 0.9023148429E+04 0.3538123901E-02
3 0.2001094330E+04 0.1871285114E-01
4 0.5673109070E+03 0.7213118706E-01
5 0.1872126000E+03 0.2092043482E+00
6 0.6731761600E+02 0.4182568073E+00
7 0.2522118500E+02 0.3694143802E+00
8 0.9556388000E+01 0.5999791644E-01
S 7
1 0.5673109070E+03 -0.6650458265E-03
2 0.1872126000E+03 -0.6278942133E-02
3 0.6731761600E+02 -0.4048843031E-01
4 0.2522118500E+02 -0.1100411629E+00
5 0.9556388000E+01 0.9049651146E-01
6 0.3584991000E+01 0.6662061276E+00
7 0.1306440000E+01 0.3625408319E+00
S 4
1 0.3584991000E+01 -0.6458531010E-01
2 0.1306440000E+01 -0.2160550273E+00
3 0.4519060000E+00 0.5102471601E+00
4 0.1434700000E+00 0.6922733729E+00
S 1
1 0.4404428400E+02 1.0000000
S 1
1 0.1565559600E+02 1.0000000
S 1
1 0.5564801000E+01 1.0000000
S 1
1 0.8648245000E+00 1.0000000
S 1
1 0.1344021939E+00 0.1000000000E+01
S 1
1 0.3942858667E-01 0.1000000000E+01
P 6
1 0.3097911890E+03 0.5306290849E-02
2 0.7298400300E+02 0.4001884086E-01
3 0.2280767300E+02 0.1642557963E+00
4 0.8187361000E+01 0.3784539000E+00
5 0.3049072000E+01 0.4656224281E+00
6 0.1102292000E+01 0.1622231590E+00
P 5
1 0.8187361000E+01 -0.3193621694E-02
2 0.3049072000E+01 -0.1616477772E-01
3 0.1102292000E+01 0.7402110937E-01
4 0.3725850000E+00 0.5202271126E+00
5 0.1159720000E+00 0.5346492324E+00
P 1
1 0.1203460540E+03 1.0000000
P 1
1 0.1691254700E+02 1.0000000
P 1
1 0.2376765000E+01 1.0000000
P 1
1 0.5287180000E+00 1.0000000
P 1
1 0.1176148966E+00 0.1000000000E+01
P 1
1 0.3391675834E-01 0.1000000000E+01
D 1
1 0.2159068800E+02 1.0000000
D 1
1 0.6349729000E+01 1.0000000
D 1
1 0.1671078011E+01 0.1000000000E+01
D 1
1 0.7927760000E+00 1.0000000
D 1
1 0.3761010137E+00 0.1000000000E+01
SULFUR
S 8
1 0.6909063871E+05 0.4387995563E-03
2 0.1053024604E+05 0.3432127370E-02
3 0.2338469943E+04 0.1811987347E-01
4 0.6636123990E+03 0.6997127864E-01
5 0.2189555130E+03 0.2044452401E+00
6 0.7871016600E+02 0.4138878758E+00
7 0.2953735300E+02 0.3757729840E+00
8 0.1125432700E+02 0.6540991854E-01
S 7
1 0.6636123990E+03 -0.6434491907E-03
2 0.2189555130E+03 -0.6145249869E-02
3 0.7871016600E+02 -0.3997291772E-01
4 0.2953735300E+02 -0.1113315720E+00
5 0.1125432700E+02 0.8090191229E-01
6 0.4267535000E+01 0.6657903953E+00
7 0.1579281000E+01 0.3701202757E+00
S 4
1 0.4267535000E+01 -0.7142092823E-01
2 0.1579281000E+01 -0.2179502883E+00
3 0.5555790000E+00 0.5425902593E+00
4 0.1784570000E+00 0.6673922764E+00
S 1
1 0.5163109000E+02 1.0000000
S 1
1 0.1857181200E+02 1.0000000
S 1
1 0.6680320000E+01 1.0000000
S 1
1 0.1061887000E+01 1.0000000
S 1
1 0.1687951056E+00 0.1000000000E+01
S 1
1 0.4853805949E-01 0.1000000000E+01
P 6
1 0.3563286260E+03 0.5401161688E-02
2 0.8397446900E+02 0.4095258891E-01
3 0.2629578500E+02 0.1680574946E+00
4 0.9467111000E+01 0.3874413537E+00
5 0.3545298000E+01 0.4632448655E+00
6 0.1292540000E+01 0.1465188185E+00
P 5
1 0.9467111000E+01 -0.3829600704E-02
2 0.3545298000E+01 -0.1882778794E-01
3 0.1292540000E+01 0.1104480480E+00
4 0.4395040000E+00 0.5430389378E+00
5 0.1352320000E+00 0.4889929135E+00
P 1
1 0.1385163030E+03 1.0000000
P 1
1 0.2005526400E+02 1.0000000
P 1
1 0.2903728000E+01 1.0000000
P 1
1 0.6389490000E+00 1.0000000
P 1
1 0.1405972125E+00 0.1000000000E+01
P 1
1 0.3937582884E-01 0.1000000000E+01
D 1
1 0.2663148200E+02 1.0000000
D 1
1 0.7878729000E+01 1.0000000
D 1
1 0.2178154923E+01 0.1000000000E+01
D 1
1 0.1019474000E+01 1.0000000
D 1
1 0.4771591702E+00 0.1000000000E+01
CHLORINE
S 8
1 0.7979453309E+05 0.4275413947E-03
2 0.1214195268E+05 0.3346523476E-02
3 0.2699328154E+04 0.1764234074E-01
4 0.7666154550E+03 0.6822944122E-01
5 0.2528930690E+03 0.2005845580E+00
6 0.9088789100E+02 0.4101963998E+00
7 0.3415517000E+02 0.3807853908E+00
8 0.1307582000E+02 0.7004027544E-01
S 7
1 0.7666154550E+03 -0.6262609041E-03
2 0.2528930690E+03 -0.6046036693E-02
3 0.9088789100E+02 -0.3959179631E-01
4 0.3415517000E+02 -0.1124541765E+00
5 0.1307582000E+02 0.7328691275E-01
6 0.5003144000E+01 0.6655596413E+00
7 0.1875025000E+01 0.3760646876E+00
S 5
1 0.1307582000E+02 0.2210333984E-02
2 0.5003144000E+01 -0.8391342874E-01
3 0.1875025000E+01 -0.2159891771E+00
4 0.6683870000E+00 0.5631145456E+00
5 0.2163320000E+00 0.6517126381E+00
S 1
1 0.6025560700E+02 1.0000000
S 1
1 0.2189176300E+02 1.0000000
S 1
1 0.7953605000E+01 1.0000000
S 1
1 0.1283742000E+01 1.0000000
S 1
1 0.2072007030E+00 0.1000000000E+01
S 1
1 0.5800129414E-01 0.1000000000E+01
P 6
1 0.4075055500E+03 0.5450849435E-02
2 0.9607226300E+02 0.4153463234E-01
3 0.3014191300E+02 0.1706146413E+00
4 0.1088240500E+02 0.3941475213E+00
5 0.4098621000E+01 0.4604289055E+00
6 0.1509131000E+01 0.1357630349E+00
P 5
1 0.1088240500E+02 -0.4746765202E-02
2 0.4098621000E+01 -0.1983797362E-01
3 0.1509131000E+01 0.1374920328E+00
4 0.5190200000E+00 0.5542908524E+00
5 0.1601450000E+00 0.4569224728E+00
P 1
1 0.1578256330E+03 1.0000000
P 1
1 0.2348040100E+02 1.0000000
P 1
1 0.3493281000E+01 1.0000000
P 1
1 0.7804440000E+00 1.0000000
P 1
1 0.1743614453E+00 0.1000000000E+01
P 1
1 0.4718451221E-01 0.1000000000E+01
D 1
1 0.3434420000E+02 1.0000000
D 1
1 0.1019200500E+02 1.0000000
D 1
1 0.3083780711E+01 0.1000000000E+01
D 1
1 0.1352626000E+01 1.0000000
D 1
1 0.5932966344E+00 0.1000000000E+01
ARGON
S 9
1 0.9108072877E+05 0.4188709077E-03
2 0.1383967937E+05 0.3280153768E-02
3 0.3080216121E+04 0.1726656599E-01
4 0.8755900160E+03 0.6681974266E-01
5 0.2888562720E+03 0.1974342709E+00
6 0.1038047600E+03 0.4068612238E+00
7 0.3905749900E+02 0.3847290288E+00
8 0.1501248800E+02 0.7349683796E-01
9 0.5787508000E+01 0.1323187019E-02
S 7
1 0.8755900160E+03 -0.5962113103E-03
2 0.2888562720E+03 -0.5998182523E-02
3 0.1038047600E+03 -0.3896149822E-01
4 0.3905749900E+02 -0.1137301081E+00
5 0.1501248800E+02 0.6912837654E-01
6 0.5787508000E+01 0.6587496584E+00
7 0.2191690000E+01 0.3862703852E+00
S 6
1 0.3905749900E+02 0.5091331303E-04
2 0.1501248800E+02 0.3183357322E-02
3 0.5787508000E+01 -0.9313800065E-01
4 0.2191690000E+01 -0.2117032651E+00
5 0.7896030000E+00 0.5792393623E+00
6 0.2569330000E+00 0.6380094534E+00
S 1
1 0.6930951800E+02 1.0000000
S 1
1 0.2563434500E+02 1.0000000
S 1
1 0.9480944000E+01 1.0000000
S 1
1 0.2787013000E+01 1.0000000
S 1
1 0.8192685943E+00 0.1000000000E+01
S 1
1 0.8360475600E-01 0.1000000000E+01
P 6
1 0.4626698740E+03 0.5477653527E-02
2 0.1091143370E+03 0.4195722347E-01
3 0.3429081400E+02 0.1724550489E+00
4 0.1241350700E+02 0.3996628618E+00
5 0.4700524000E+01 0.4564647737E+00
6 0.1747099000E+01 0.1292381689E+00
P 6
1 0.3429081400E+02 -0.2173526680E-02
2 0.1241350700E+02 -0.7888769039E-02
3 0.4700524000E+01 -0.2483474690E-01
4 0.1747099000E+01 0.1590366970E+00
5 0.6080710000E+00 0.5609591239E+00
6 0.1890840000E+00 0.4336519009E+00
P 1
1 0.1806336370E+03 1.0000000
P 1
1 0.2799701900E+02 1.0000000
P 1
1 0.4339353000E+01 1.0000000
P 1
1 0.2088083000E+01 1.0000000
P 1
1 0.1004779280E+01 0.1000000000E+01
P 1
1 0.5879701400E-01 0.1000000000E+01
D 1
1 0.3103757400E+02 1.0000000
D 1
1 0.9175199000E+01 1.0000000
D 1
1 0.4111912000E+01 1.0000000
D 1
1 0.1842774737E+01 0.1000000000E+01
D 1
1 0.7211428877E+00 0.1000000000E+01
$END

466
data/basis/3-21++g
View File

@ -1,466 +0,0 @@
HYDROGEN
S 2
1 5.4471780 0.1562850
2 0.8245470 0.9046910
S 1
1 0.1831920 1.0000000
S 1
1 0.0360000 1.0000000
LITHIUM
S 3
1 36.8382000 0.0696686
2 5.4817200 0.3813460
3 1.1132700 0.6817020
S 2
1 0.5402050 -0.2631270
2 0.1022550 1.1433900
P 2
1 0.5402050 0.1615460
2 0.1022550 0.9156630
S 1
1 0.0285650 1.0000000
P 1
1 0.0285650 1.0000000
S 1
1 0.0074000 1.0000000
P 1
1 0.0074000 1.0000000
BERYLLIUM
S 3
1 71.8876000 0.0644263
2 10.7289000 0.3660960
3 2.2220500 0.6959340
S 2
1 1.2954800 -0.4210640
2 0.2688810 1.2240700
P 2
1 1.2954800 0.2051320
2 0.2688810 0.8825280
S 1
1 0.0773500 1.0000000
P 1
1 0.0773500 1.0000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0207000 1.0000000
BORON
S 3
1 116.4340000 0.0629605
2 17.4314000 0.3633040
3 3.6801600 0.6972550
S 2
1 2.2818700 -0.3686620
2 0.4652480 1.1994400
P 2
1 2.2818700 0.2311520
2 0.4652480 0.8667640
S 1
1 0.1243280 1.0000000
P 1
1 0.1243280 1.0000000
S 1
1 0.0315000 1.0000000
P 1
1 0.0315000 1.0000000
CARBON
S 3
1 172.2560000 0.0617669
2 25.9109000 0.3587940
3 5.5333500 0.7007130
S 2
1 3.6649800 -0.3958970
2 0.7705450 1.2158400
P 2
1 3.6649800 0.2364600
2 0.7705450 0.8606190
S 1
1 0.1958570 1.0000000
P 1
1 0.1958570 1.0000000
S 1
1 0.0438000 1.0000000
P 1
1 0.0438000 1.0000000
NITROGEN
S 3
1 242.7660000 0.0598657
2 36.4851000 0.3529550
3 7.8144900 0.7065130
S 2
1 5.4252200 -0.4133010
2 1.1491500 1.2244200
P 2
1 5.4252200 0.2379720
2 1.1491500 0.8589530
S 1
1 0.2832050 1.0000000
P 1
1 0.2832050 1.0000000
S 1
1 0.0639000 1.0000000
P 1
1 0.0639000 1.0000000
OXYGEN
S 3
1 322.0370000 0.0592394
2 48.4308000 0.3515000
3 10.4206000 0.7076580
S 2
1 7.4029400 -0.4044530
2 1.5762000 1.2215600
P 2
1 7.4029400 0.2445860
2 1.5762000 0.8539550
S 1
1 0.3736840 1.0000000
P 1
1 0.3736840 1.0000000
S 1
1 0.0845000 1.0000000
P 1
1 0.0845000 1.0000000
FLUORINE
S 3
1 413.8010000 0.0585483
2 62.2446000 0.3493080
3 13.4340000 0.7096320
S 2
1 9.7775900 -0.4073270
2 2.0861700 1.2231400
P 2
1 9.7775900 0.2466800
2 2.0861700 0.8523210
S 1
1 0.4823830 1.0000000
P 1
1 0.4823830 1.0000000
S 1
1 0.1076000 1.0000000
P 1
1 0.1076000 1.0000000
NEON
S 3
1 515.7240000 0.0581430
2 77.6538000 0.3479510
3 16.8136000 0.7107140
S 2
1 12.4830000 -0.4099220
2 2.6645100 1.2243100
P 2
1 12.4830000 0.2474600
2 2.6645100 0.8517430
S 1
1 0.6062500 1.0000000
P 1
1 0.6062500 1.0000000
S 1
1 0.1300000 1.0000000
P 1
1 0.1300000 1.0000000
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
POTASSIUM
S 3
1 1721.1755000 0.0648747
2 260.0163300 0.3808593
3 56.6245540 0.6773681
S 3
1 71.5572000 -0.1093429
2 15.4389400 0.1130640
3 4.4745510 0.9462575
P 3
1 71.5572000 0.1339654
2 15.4389400 0.5302673
3 4.4745510 0.5117992
S 3
1 4.1212750 -0.2699730
2 1.1886210 0.3646323
3 0.3756740 0.8107533
P 3
1 4.1212750 0.0199492
2 1.1886210 0.4340213
3 0.3756740 0.6453226
S 2
1 0.2445770 -0.2688250
2 0.0389720 1.1289830
P 2
1 0.2445770 0.0003081
2 0.0389720 0.9998787
S 1
1 0.0160630 1.0000000
P 1
1 0.0160630 1.0000000
S 1
1 0.0047000 1.0000000
P 1
1 0.0047000 1.0000000
CALCIUM
S 3
1 1915.4348000 0.0646240
2 289.5332400 0.3798380
3 63.1063520 0.6783290
S 3
1 80.3974400 -0.1093030
2 17.3307500 0.1089000
3 5.0836240 0.9492770
P 3
1 80.3974400 0.1354330
2 17.3307500 0.5372220
3 5.0836240 0.5018040
S 3
1 4.7822290 -0.2816070
2 1.4625580 0.3410510
3 0.4792230 0.8381040
P 3
1 4.7822290 0.0190090
2 1.4625580 0.4360380
3 0.4792230 0.6386710
S 2
1 0.4396820 -0.2697050
2 0.0591300 1.1132930
P 2
1 0.4396820 0.0003080
2 0.0591300 0.9998960
S 1
1 0.0238970 1.0000000
P 1
1 0.0238970 1.0000000
S 1
1 0.0071000 1.0000000
P 1
1 0.0071000 1.0000000

241
data/basis/3-21++g_star
View File

@ -1,241 +0,0 @@
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
D 1
1 0.8500000 1.0000000

2813
data/basis/3-21g
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209
data/basis/3-21g_star
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@ -1,209 +0,0 @@
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
D 1
1 0.8500000 1.0000000

335
data/basis/3-21gsp
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@ -1,335 +0,0 @@
HYDROGEN
S 2
1 4.50036231 0.15631167
2 0.68128924 0.90466909
S 1
1 0.15137639 1.0000000
HELIUM
S 2
1 13.62310172 0.17525420
2 1.99894370 0.89346310
S 1
1 0.38294258 1.0000000
LITHIUM
S 3
1 261.70980712 0.02718392
2 39.38599444 0.19946919
3 8.90009112 0.84471834
S 2
1 2.4055052 0.5668080
2 0.7056404 0.4969321
P 2
1 2.4055052 -0.0003168
2 0.7056404 1.0002034
S 1
1 0.0477987 1.0000000
P 1
1 0.0477987 1.0000000
BERYLLIUM
S 3
1 503.79744442 0.02656239
2 75.82361701 0.19608914
3 17.18781371 0.84744314
S 2
1 4.7133022 0.5525236
2 1.4188020 0.5089785
P 2
1 4.7133022 -0.0093932
2 1.4188020 1.0061113
S 1
1 0.1045489 1.0000000
P 1
1 0.1045489 1.0000000
BORON
S 3
1 338.23459961 0.03374414
2 50.98058060 0.23775108
3 11.39060370 0.81212145
S 2
1 0.5671686 0.2264994
2 0.1423699 0.8250854
P 2
1 0.5671686 0.4391700
2 0.1423699 0.6809589
S 1
1 3.0318278 1.0000000
P 1
1 3.0318278 1.0000000
CARBON
S 3
1 499.24042249 0.03330322
2 75.25419194 0.23617745
3 16.86538669 0.81336259
S 2
1 0.8973948 0.2400857
2 0.2174677 0.8160376
P 2
1 0.8973948 0.4621468
2 0.2174677 0.6652910
S 1
1 4.5266045 1.0000000
P 1
1 4.5266045 1.0000000
NITROGEN
S 3
1 693.92431602 0.03294106
2 104.60302038 0.23480293
3 23.49023698 0.81448223
S 2
1 1.2906896 0.2487678
2 0.3074229 0.8099703
P 2
1 1.2906896 0.4766938
2 0.3074229 0.6545521
S 1
1 6.3345667 1.0000000
P 1
1 6.3345667 1.0000000
OXYGEN
S 3
1 910.10034975 0.03280967
2 137.19711335 0.23422391
3 30.85279077 0.81490980
S 2
1 1.7288589 0.2738966
2 0.3995477 0.7911244
P 2
1 1.7288589 0.4815575
2 0.3995477 0.6544786
S 1
1 8.3506598 1.0000000
P 1
1 8.3506598 1.0000000
FLUORINE
S 3
1 1162.26781448 0.03263225
2 175.21411023 0.23347259
3 39.44340117 0.81551836
S 2
1 0.5074697 0.7810006
2 2.2356275 0.2875295
P 2
1 0.5074697 0.6514899
2 2.2356275 0.4876855
S 1
1 10.6990817 1.0000000
P 1
1 10.6990817 1.0000000
NEON
S 3
1 1451.46006052 0.03243674
2 218.80907282 0.23265762
3 49.29660639 0.81620225
S 2
1 0.6313923 0.7759737
2 2.8144747 0.2945506
P 2
1 0.6313923 0.6484726
2 2.8144747 0.4928525
S 1
1 13.3889540 1.0000000
P 1
1 13.3889540 1.0000000
SODIUM
S 3
1 7320.01017255 0.02330366
2 1099.21475690 0.17562017
3 248.47102766 0.86488331
S 3
1 68.1051728 0.3540283
2 20.8661276 0.5735751
3 6.4946014 0.1673502
P 3
1 68.1051728 0.0462077
2 20.8661276 0.2134710
3 6.4946014 0.8276304
S 2
1 2.0250827 0.5518979
2 0.6063515 0.5101106
P 2
1 2.0250827 0.6104457
2 0.6063515 0.4887760
S 1
1 0.0420443 1.0000000
P 1
1 0.0420443 1.0000000
MAGNESIUM
S 3
1 9468.12001271 0.02306231
2 1421.53310401 0.17358024
3 321.28960847 0.86656933
S 3
1 88.0806445 0.3278306
2 27.0170116 0.5707361
3 8.5871857 0.1985993
P 3
1 88.0806445 0.0456736
2 27.0170116 0.2108545
3 8.5871857 0.8281090
S 2
1 2.7439323 0.4841054
2 0.8579011 0.5735537
P 2
1 2.7439323 0.6090629
2 0.8579011 0.4838957
S 1
1 0.0720620 1.0000000
P 1
1 0.0720620 1.0000000
ALUMINUM
S 3
1 11793.72923854 0.02289401
2 1770.45604036 0.17213922
3 400.06339907 0.86776492
S 3
1 109.6400702 0.3105346
2 33.6478488 0.5666240
3 10.8373747 0.2211995
P 3
1 109.6400702 0.0451815
2 33.6478488 0.2092805
3 10.8373747 0.8284277
S 2
1 3.5254310 0.4406920
2 1.1426148 0.6125828
P 2
1 3.5254310 0.6117759
2 1.1426148 0.4758892
S 1
1 0.1132940 1.0000000
P 1
1 0.1132940 1.0000000
SILICON
S 3
1 13955.62828382 0.02280973
2 2094.81304780 0.17143469
3 473.12990622 0.86836878
S 3
1 129.4740398 0.3061627
2 39.6916235 0.5663350
3 12.8265855 0.2259984
P 3
1 129.4740398 0.0228097
2 39.6916235 0.2097172
3 12.8265855 0.8279136
S 2
1 4.2220107 0.4376679
2 1.4174756 0.6125188
P 2
1 4.2220107 0.6281427
2 1.4174756 0.4536954
S 1
1 0.1638884 1.0000000
P 1
1 0.1638884 1.0000000
PHOSPHORUS
S 3
1 15151.94544206 0.02286522
2 2274.34114677 0.17211413
3 513.08292993 0.86787870
S 3
1 139.8203604 0.3270060
2 42.6622982 0.5743894
3 13.5916282 0.1952971
P 3
1 139.8203604 0.0228652
2 42.6622982 0.2145737
3 13.5916282 0.8251566
S 2
1 4.4731734 0.5288481
2 1.5583886 0.5196746
P 2
1 4.4731734 0.6843779
2 1.5583886 0.3881232
S 1
1 0.2203438 1.0000000
P 1
1 0.2203438 1.0000000
SULFUR
S 3
1 12715.98885260 0.02351515
2 1909.10567091 0.17838697
3 429.10047704 0.86294128
S 3
1 115.2856604 0.4539866
2 34.5442995 0.5613456
3 10.4321074 0.0647941
P 3
1 115.2856604 0.0508694
2 34.5442995 0.2501660
3 10.4321074 0.7988686
S 2
1 0.7834588 0.1604044
2 0.2143250 0.8748423
P 2
1 0.7834588 0.3429796
2 0.2143250 0.7527595
S 1
1 3.2298061 1.0000000
P 1
1 3.2298061 1.0000000
CHLORINE
S 3
1 14500.35608106 0.02344138
2 2176.80649430 0.17792925
3 488.98549689 0.86335580
S 3
1 131.1386603 0.4530395
2 39.2194217 0.5631736
3 11.8894499 0.0636309
P 3
1 131.1386603 0.0509077
2 39.2194217 0.2500132
3 11.8894499 0.7986268
S 2
1 0.8699623 0.2313082
2 0.2462718 0.8137426
P 2
1 0.8699623 0.3970012
2 0.2462718 0.7022388
S 1
1 3.7221385 1.0000000
P 1
1 3.7221385 1.0000000
ARGON
S 3
1 16573.92190582 0.02334667
2 2487.85495144 0.17728956
3 558.59858877 0.86391334
S 3
1 149.6098098 0.4474468
2 44.6949256 0.5662798
3 13.6070650 0.0667210
P 3
1 149.6098098 0.0505754
2 44.6949256 0.2494461
3 13.6070650 0.7988248
S 2
1 1.0080542 0.2633373
2 0.2877699 0.7855456
P 2
1 1.0080542 0.4261746
2 0.2877699 0.6751394
S 1
1 4.3095468 1.0000000
P 1
1 4.3095468 1.0000000

967
data/basis/3zapa-nr Normal file
View File

@ -0,0 +1,967 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version v0.8.12
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 3ZaPa-NR
! Description: Triple Zeta augmented + polarization (nonrelativistic)
! Role: orbital
! Version: 1 (Data from Supplemental Information of publications)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 6
1 0.4900000000E+02 0.2858829669E-02
2 0.1244050400E+02 0.1359826619E-01
3 0.2829825000E+01 0.7681981526E-01
4 0.7995040000E+00 0.2548902209E+00
5 0.2585190000E+00 0.4987633678E+00
6 0.8994700000E-01 0.2961894029E+00
S 1
1 0.3103180000E+00 0.1000000000E+01
S 1
1 0.9530200000E-01 0.1000000000E+01
S 1
1 0.2433971938E-01 0.1000000000E+01
P 1
1 0.1646798000E+01 0.1000000000E+01
P 1
1 0.4280520000E+00 0.1000000000E+01
P 1
1 0.1112635000E+00 0.1000000000E+01
D 1
1 0.1064733810E+01 0.1000000000E+01
HELIUM
S 7
1 0.5287276710E+03 0.9361632478E-03
2 0.7945110200E+02 0.7228605369E-02
3 0.1801203100E+02 0.3597814569E-01
4 0.5096066000E+01 0.1273785500E+00
5 0.1609886000E+01 0.3089348849E+00
6 0.5363380000E+00 0.4528136649E+00
7 0.1833730000E+00 0.2390443750E+00
S 1
1 0.9425970000E+00 0.1000000000E+01
S 1
1 0.2984770000E+00 0.1000000000E+01
S 1
1 0.6269490000E-01 0.9361632478E-03
P 1
1 0.3283856000E+01 0.1000000000E+01
P 1
1 0.7918470000E+00 0.1000000000E+01
P 1
1 0.1909406000E+00 0.1000000000E+01
D 1
1 0.1885921988E+01 0.1000000000E+01
LITHIUM
S 7
1 0.1023528986E+04 0.1176906560E-02
2 0.1568802470E+03 0.9082424897E-02
3 0.3477573100E+02 0.4639108683E-01
4 0.9874288000E+01 0.1562665162E+00
5 0.3194671000E+01 0.3631238427E+00
6 0.1068784000E+01 0.4683479353E+00
7 0.3477200000E+00 0.1201198716E+00
S 5
1 0.3194671000E+01 -0.7509097698E-02
2 0.1068784000E+01 -0.4456212389E-01
3 0.3477200000E+00 -0.1154669643E+00
4 0.1089060000E+00 0.3764137277E+00
5 0.3475700000E-01 0.7490225100E+00
S 1
1 0.1211160000E+00 0.1000000000E+01
S 1
1 0.3516400000E-01 0.1000000000E+01
S 1
1 0.8402212555E-02 0.1000000000E+01
P 5
1 0.3269148000E+01 0.8684745278E-02
2 0.6514370000E+00 0.4793297639E-01
3 0.1694970000E+00 0.2108924140E+00
4 0.5572500000E-01 0.5290231839E+00
5 0.2048200000E-01 0.3810909679E+00
P 1
1 0.5563990000E+00 0.1000000000E+01
P 1
1 0.2689100000E-01 0.1000000000E+01
P 1
1 0.7528261000E-02 0.1000000000E+01
D 1
1 0.1778530000E+00 0.1000000000E+01
D 1
1 0.7999600000E-01 0.1000000000E+01
D 1
1 0.3598117000E-01 0.1000000000E+01
F 1
1 0.1607629495E+00 0.1000000000E+01
BERYLLIUM
S 8
1 0.3605264893E+04 0.5057968348E-03
2 0.5665694960E+03 0.3917964404E-02
3 0.1230207180E+03 0.2131157000E-01
4 0.3450903200E+02 0.8018904122E-01
5 0.1148680500E+02 0.2133909797E+00
6 0.4154475000E+01 0.4109517450E+00
7 0.1512418000E+01 0.3776870027E+00
8 0.5271060000E+00 0.5068077217E-01
S 6
1 0.1148680500E+02 -0.3557189229E-02
2 0.4154475000E+01 -0.1743701452E-01
3 0.1512418000E+01 -0.8669752678E-01
4 0.5271060000E+00 -0.3108383636E-02
5 0.1742870000E+00 0.5416130096E+00
6 0.5728900000E-01 0.5466090179E+00
S 1
1 0.3863980000E+00 0.1000000000E+01
S 1
1 0.5789800000E-01 0.1000000000E+01
S 1
1 0.1883117800E-01 0.1000000000E+01
P 5
1 0.7442141000E+01 0.1072920376E-01
2 0.1578057000E+01 0.6279258237E-01
3 0.4360590000E+00 0.2472069018E+00
4 0.1444770000E+00 0.5220916062E+00
5 0.5005500000E-01 0.3562712247E+00
P 1
1 0.3973830000E+00 0.1000000000E+01
P 1
1 0.1835900000E+00 0.1000000000E+01
P 1
1 0.1734188200E-01 0.1000000000E+01
D 1
1 0.4120860000E+00 0.1000000000E+01
D 1
1 0.1686230000E+00 0.1000000000E+01
D 1
1 0.6899947000E-01 0.1000000000E+01
F 1
1 0.3201466944E+00 0.1000000000E+01
BORON
S 8
1 0.5829165067E+04 0.4945001096E-03
2 0.9122056560E+03 0.3831758535E-02
3 0.1988655040E+03 0.2076150037E-01
4 0.5584009600E+02 0.7873594197E-01
5 0.1854911200E+02 0.2135522291E+00
6 0.6713220000E+01 0.4137040531E+00
7 0.2467288000E+01 0.3737702446E+00
8 0.8767780000E+00 0.5166459256E-01
S 7
1 0.5584009600E+02 -0.3524406774E-03
2 0.1854911200E+02 -0.4367059940E-02
3 0.6713220000E+01 -0.2308112905E-01
4 0.2467288000E+01 -0.9434591932E-01
5 0.8767780000E+00 0.2942758098E-01
6 0.2957540000E+00 0.5676314143E+00
7 0.9675200000E-01 0.5043162092E+00
S 1
1 0.6811950000E+00 0.1000000000E+01
S 1
1 0.9638000000E-01 0.1000000000E+01
S 1
1 0.3173481087E-01 0.1000000000E+01
P 6
1 0.2243545800E+02 0.5031967739E-02
2 0.5098684000E+01 0.3286766619E-01
3 0.1496516000E+01 0.1316624430E+00
4 0.5088020000E+00 0.3319141269E+00
5 0.1815410000E+00 0.4719490429E+00
6 0.6484400000E-01 0.2589252699E+00
P 1
1 0.3420050000E+00 0.1000000000E+01
P 1
1 0.1036870000E+00 0.1000000000E+01
P 1
1 0.2518422528E-01 0.1000000000E+01
D 1
1 0.7003870000E+00 0.1000000000E+01
D 1
1 0.2255380000E+00 0.1000000000E+01
D 1
1 0.7262754000E-01 0.1000000000E+01
F 1
1 0.5364897445E+00 0.1000000000E+01
CARBON
S 9
1 0.1015500000E+05 0.3156732957E-03
2 0.2346160177E+04 0.1725749618E-02
3 0.5154085610E+03 0.1037328263E-01
4 0.1440339340E+03 0.4080649103E-01
5 0.4728273700E+02 0.1273885730E+00
6 0.1712956000E+02 0.2943114843E+00
7 0.6528889000E+01 0.4369101365E+00
8 0.2526241000E+01 0.2320752643E+00
9 0.9666760000E+00 0.1059361372E-01
S 7
1 0.4728273700E+02 -0.1492554323E-02
2 0.1712956000E+02 -0.9591417528E-02
3 0.6528889000E+01 -0.4955239610E-01
4 0.2526241000E+01 -0.9028977181E-01
5 0.9666760000E+00 0.1693337610E+00
6 0.3588470000E+00 0.5866037274E+00
7 0.1273270000E+00 0.3797681152E+00
S 1
1 0.9995730000E+00 0.1000000000E+01
S 1
1 0.1337080000E+00 0.1000000000E+01
S 1
1 0.5030293341E-01 0.1000000000E+01
P 6
1 0.3471745600E+02 0.5324816608E-02
2 0.7967846000E+01 0.3579802669E-01
3 0.2381698000E+01 0.1418242579E+00
4 0.8160440000E+00 0.3420609549E+00
5 0.2896050000E+00 0.4643373158E+00
6 0.1008240000E+00 0.2506918539E+00
P 1
1 0.4829570000E+00 0.1000000000E+01
P 1
1 0.1464080000E+00 0.1000000000E+01
P 1
1 0.4089341379E-01 0.1000000000E+01
D 1
1 0.1152629000E+01 0.1000000000E+01
D 1
1 0.3512870000E+00 0.1000000000E+01
D 1
1 0.1070618000E+00 0.1000000000E+01
F 1
1 0.8081965655E+00 0.1000000000E+01
NITROGEN
S 9
1 0.2072447294E+05 0.2406152802E-03
2 0.3241297059E+04 0.1847563269E-02
3 0.7124451110E+03 0.1012472272E-01
4 0.1992237930E+03 0.4048953304E-01
5 0.6546155900E+02 0.1261838912E+00
6 0.2375162000E+02 0.2939695534E+00
7 0.9072911000E+01 0.4369527941E+00
8 0.3519491000E+01 0.2324830976E+00
9 0.1349102000E+01 0.1160371008E-01
S 7
1 0.6546155900E+02 -0.1573249931E-02
2 0.2375162000E+02 -0.1024095091E-01
3 0.9072911000E+01 -0.5209803717E-01
4 0.3519491000E+01 -0.8742132140E-01
5 0.1349102000E+01 0.1845716863E+00
6 0.5002440000E+00 0.5858846416E+00
7 0.1761940000E+00 0.3679491589E+00
S 1
1 0.1364532000E+01 0.1000000000E+01
S 1
1 0.1741490000E+00 0.1000000000E+01
S 1
1 0.6289344786E-01 0.1000000000E+01
P 7
1 0.8690171600E+02 0.2162940339E-02
2 0.2041698200E+02 0.1619365079E-01
3 0.6310652000E+01 0.6974846967E-01
4 0.2258484000E+01 0.2027255959E+00
5 0.8593620000E+00 0.3735159869E+00
6 0.3289750000E+00 0.4056178668E+00
7 0.1220340000E+00 0.1774483509E+00
P 1
1 0.6338400000E+00 0.1000000000E+01
P 1
1 0.1935270000E+00 0.1000000000E+01
P 1
1 0.5511647765E-01 0.1000000000E+01
D 1
1 0.1739181000E+01 0.1000000000E+01
D 1
1 0.5118650000E+00 0.1000000000E+01
D 1
1 0.1506489000E+00 0.1000000000E+01
F 1
1 0.1135972813E+01 0.1000000000E+01
OXYGEN
S 9
1 0.2745879784E+05 0.2375787405E-03
2 0.4297136357E+04 0.1823222218E-02
3 0.9445833820E+03 0.9996448022E-02
4 0.2640945520E+03 0.4003728095E-01
5 0.8678909100E+02 0.1251636091E+00
6 0.3151961800E+02 0.2931027755E+00
7 0.1206385800E+02 0.4368066615E+00
8 0.4692205000E+01 0.2336964467E+00
9 0.1802713000E+01 0.1253807717E-01
S 7
1 0.8678909100E+02 -0.1629763628E-02
2 0.3151961800E+02 -0.1078045138E-01
3 0.1206385800E+02 -0.5402166411E-01
4 0.4692205000E+01 -0.8607613537E-01
5 0.1802713000E+01 0.1967703106E+00
6 0.6682620000E+00 0.5881515793E+00
7 0.2339100000E+00 0.3557517766E+00
S 1
1 0.1866456000E+01 0.1000000000E+01
S 1
1 0.2495200000E+00 0.1000000000E+01
S 1
1 0.8213765825E-01 0.1000000000E+01
P 7
1 0.1113840550E+03 0.2375442280E-02
2 0.2615828700E+02 0.1789814230E-01
3 0.8119815000E+01 0.7725970482E-01
4 0.2914508000E+01 0.2164306570E+00
5 0.1101603000E+01 0.3755684811E+00
6 0.4126960000E+00 0.3942350471E+00
7 0.1480310000E+00 0.1776475400E+00
P 1
1 0.7308340000E+00 0.1000000000E+01
P 1
1 0.2184890000E+00 0.1000000000E+01
P 1
1 0.6340484127E-01 0.1000000000E+01
D 1
1 0.2431609000E+01 0.1000000000E+01
D 1
1 0.6959140000E+00 0.1000000000E+01
D 1
1 0.1991670000E+00 0.1000000000E+01
F 1
1 0.1491326602E+01 0.1000000000E+01
FLUORINE
S 9
1 0.3513911922E+05 0.2354649073E-03
2 0.5491756542E+04 0.1809446821E-02
3 0.1207090973E+04 0.9919258808E-02
4 0.3375494610E+03 0.3975638676E-01
5 0.1109496670E+03 0.1245797303E+00
6 0.4030933100E+02 0.2929883472E+00
7 0.1544075800E+02 0.4369775987E+00
8 0.6013335000E+01 0.2337305389E+00
9 0.2312966000E+01 0.1306642461E-01
S 7
1 0.1109496670E+03 -0.1676732081E-02
2 0.4030933100E+02 -0.1121311549E-01
3 0.1544075800E+02 -0.5558382528E-01
4 0.6013335000E+01 -0.8440463567E-01
5 0.2312966000E+01 0.2063222171E+00
6 0.8570220000E+00 0.5887236205E+00
7 0.2985380000E+00 0.3470600007E+00
S 1
1 0.2454945000E+01 0.1000000000E+01
S 1
1 0.3332050000E+00 0.1000000000E+01
S 1
1 0.1035668022E+00 0.1000000000E+01
P 8
1 0.2405371140E+03 0.1001008631E-02
2 0.5701998600E+02 0.8155380756E-02
3 0.1801984400E+02 0.3803944513E-01
4 0.6664284000E+01 0.1218653311E+00
5 0.2643653000E+01 0.2651130522E+00
6 0.1064168000E+01 0.3720348303E+00
7 0.4195450000E+00 0.3347027562E+00
8 0.1576840000E+00 0.1291955241E+00
P 1
1 0.9214480000E+00 0.1000000000E+01
P 1
1 0.2698430000E+00 0.1000000000E+01
P 1
1 0.8149793094E-01 0.1000000000E+01
D 1
1 0.3226467000E+01 0.1000000000E+01
D 1
1 0.9062990000E+00 0.1000000000E+01
D 1
1 0.2545750000E+00 0.1000000000E+01
F 1
1 0.1976769772E+01 0.1000000000E+01
NEON
S 9
1 0.4367990754E+05 0.2340587321E-03
2 0.6834498598E+04 0.1797196182E-02
3 0.1501929049E+04 0.9859283234E-02
4 0.4199198530E+03 0.3954894552E-01
5 0.1380348820E+03 0.1241387290E+00
6 0.5017540500E+02 0.2927946310E+00
7 0.1923813200E+02 0.4369700017E+00
8 0.7500406000E+01 0.2339157469E+00
9 0.2886683000E+01 0.1356483789E-01
S 7
1 0.1380348820E+03 -0.1712540810E-02
2 0.5017540500E+02 -0.1154364517E-01
3 0.1923813200E+02 -0.5669342647E-01
4 0.7500406000E+01 -0.8289084865E-01
5 0.2886683000E+01 0.2130658365E+00
6 0.1068525000E+01 0.5885783813E+00
7 0.3706210000E+00 0.3413841040E+00
S 1
1 0.3396848000E+01 0.1000000000E+01
S 1
1 0.4865490000E+00 0.1000000000E+01
S 1
1 0.1285509700E+00 0.1000000000E+01
P 8
1 0.2978837350E+03 0.1035505460E-02
2 0.7063338000E+02 0.8459707730E-02
3 0.2236950300E+02 0.3967122550E-01
4 0.8291497000E+01 0.1263511360E+00
5 0.3291568000E+01 0.2697447630E+00
6 0.1321942000E+01 0.3712752910E+00
7 0.5176760000E+00 0.3298168570E+00
8 0.1921560000E+00 0.1281599770E+00
P 1
1 0.1307717000E+01 0.1000000000E+01
P 1
1 0.3937510000E+00 0.1000000000E+01
P 1
1 0.7132632800E-01 0.1000000000E+01
D 1
1 0.4055174000E+01 0.1000000000E+01
D 1
1 0.1129099000E+01 0.1000000000E+01
D 1
1 0.3143797400E+00 0.1000000000E+01
F 1
1 0.2606249795E+01 0.1000000000E+01
SODIUM
S 10
1 0.8852785182E+05 0.1216190038E-03
2 0.1417482495E+05 0.9170211091E-03
3 0.3097873357E+04 0.5158725677E-02
4 0.8560266710E+03 0.2137704889E-01
5 0.2800334490E+03 0.7074288682E-01
6 0.1025542080E+03 0.1853506402E+00
7 0.4012265000E+02 0.3621807530E+00
8 0.1613572000E+02 0.3888427152E+00
9 0.6466469000E+01 0.1169369988E+00
10 0.2520228000E+01 0.9595787274E-03
S 8
1 0.2800334490E+03 -0.5649211019E-03
2 0.1025542080E+03 -0.4679885723E-02
3 0.4012265000E+02 -0.2539962202E-01
4 0.1613572000E+02 -0.8446761914E-01
5 0.6466469000E+01 -0.1975379102E-01
6 0.2520228000E+01 0.3943324395E+00
7 0.9377030000E+00 0.5929786472E+00
8 0.3286220000E+00 0.1306993040E+00
S 5
1 0.2520228000E+01 -0.6141872859E-02
2 0.9377030000E+00 -0.3946385726E-01
3 0.3286220000E+00 -0.1584464378E+00
4 0.1074810000E+00 0.3085795222E+00
5 0.3261800000E-01 0.8297849293E+00
S 1
1 0.2893610000E+00 0.1000000000E+01
S 1
1 0.1076130000E+00 0.1000000000E+01
S 1
1 0.7595609881E-02 0.1000000000E+01
P 8
1 0.2121128390E+03 0.2812574844E-02
2 0.5015023400E+02 0.2150685065E-01
3 0.1566269000E+02 0.9405091850E-01
4 0.5658985000E+01 0.2494785316E+00
5 0.2144801000E+01 0.4036243679E+00
6 0.7955270000E+00 0.3767025040E+00
7 0.2754050000E+00 0.1076515327E+00
8 0.8621600000E-01 -0.4032472970E-02
P 6
1 0.5658985000E+01 -0.1260461019E-03
2 0.2144801000E+01 -0.1860980137E-02
3 0.7955270000E+00 -0.2302779772E-02
4 0.2754050000E+00 -0.1214331603E-01
5 0.8621600000E-01 0.3164428502E+00
6 0.2386900000E-01 0.7783990583E+00
P 1
1 0.1095780000E+00 0.1000000000E+01
P 1
1 0.6120700000E-01 0.1000000000E+01
P 1
1 0.3418840000E-01 0.1000000000E+01
D 1
1 0.7738987600E+00 0.1000000000E+01
D 1
1 0.1665030000E+00 0.1000000000E+01
D 1
1 0.7586800000E-01 0.1000000000E+01
D 1
1 0.3456900000E-01 0.1000000000E+01
F 1
1 0.1388577157E+00 0.1000000000E+01
MAGNESIUM
S 10
1 0.1079991490E+06 0.1177550789E-03
2 0.1740966310E+05 0.8825583669E-03
3 0.3802125720E+04 0.4986800793E-02
4 0.1047085950E+04 0.2079615451E-01
5 0.3414742550E+03 0.6916673654E-01
6 0.1248972530E+03 0.1821552486E+00
7 0.4892369000E+02 0.3579106657E+00
8 0.1975216800E+02 0.3909896017E+00
9 0.7969964000E+01 0.1238211738E+00
10 0.3138865000E+01 0.1373280401E-02
S 8
1 0.1248972530E+03 -0.4560382704E-02
2 0.4892369000E+02 -0.2412070289E-01
3 0.1975216800E+02 -0.8428911994E-01
4 0.7969964000E+01 -0.2647453848E-01
5 0.3138865000E+01 0.4038666977E+00
6 0.1186472000E+01 0.5984111603E+00
7 0.4260130000E+00 0.1219657111E+00
8 0.1446950000E+00 -0.9172749683E-02
S 5
1 0.3138865000E+01 -0.6558115660E-02
2 0.1186472000E+01 -0.8452902533E-01
3 0.4260130000E+00 -0.1280638261E+00
4 0.1446950000E+00 0.4911724401E+00
5 0.4656500000E-01 0.6671270594E+00
S 1
1 0.5628680000E+00 0.1000000000E+01
S 1
1 0.1689310000E+00 0.1000000000E+01
S 1
1 0.1498530900E-01 0.1000000000E+01
P 8
1 0.2895637900E+03 0.2395100300E-02
2 0.6872570500E+02 0.1874369030E-01
3 0.2152703900E+02 0.8459019628E-01
4 0.7857521000E+01 0.2335581320E+00
5 0.3038603000E+01 0.3993535309E+00
6 0.1162524000E+01 0.3880479269E+00
7 0.4209410000E+00 0.1140490414E+00
8 0.1410190000E+00 -0.1847861989E-02
P 5
1 0.3038603000E+01 -0.2219860529E-02
2 0.1162524000E+01 -0.8788561840E-02
3 0.4209410000E+00 0.2131702844E-01
4 0.1410190000E+00 0.4485831990E+00
5 0.4355200000E-01 0.6349591138E+00
P 1
1 0.2017810000E+00 0.1000000000E+01
P 1
1 0.1202310000E+00 0.1000000000E+01
P 1
1 0.1345050500E-01 0.1000000000E+01
D 1
1 0.1139089255E+01 0.1000000000E+01
D 1
1 0.2645220000E+00 0.1000000000E+01
D 1
1 0.1165500000E+00 0.1000000000E+01
D 1
1 0.5135260000E-01 0.1000000000E+01
F 1
1 0.2150036814E+00 0.1000000000E+01
ALUMINIUM
S 10
1 0.1347070712E+06 0.1097891051E-03
2 0.2157273060E+05 0.8271363747E-03
3 0.4720712340E+04 0.4647768831E-02
4 0.1304486410E+04 0.1934384365E-01
5 0.4260601510E+03 0.6464155675E-01
6 0.1557306430E+03 0.1727977330E+00
7 0.6093953300E+02 0.3474392889E+00
8 0.2464612700E+02 0.3983800520E+00
9 0.1002427100E+02 0.1407815083E+00
10 0.4016463000E+01 0.2883301281E-02
S 8
1 0.4260601510E+03 -0.5422568604E-03
2 0.1557306430E+03 -0.4347429133E-02
3 0.6093953300E+02 -0.2483924251E-01
4 0.2464612700E+02 -0.8398461766E-01
5 0.1002427100E+02 -0.4161543580E-01
6 0.4016463000E+01 0.3767441929E+00
7 0.1561462000E+01 0.6162699834E+00
8 0.5826090000E+00 0.1324743193E+00
S 5
1 0.4016463000E+01 -0.6767393579E-02
2 0.1561462000E+01 -0.1100400580E+00
3 0.5826090000E+00 -0.1195142064E+00
4 0.2070000000E+00 0.5788755052E+00
5 0.6961500000E-01 0.5893469704E+00
S 1
1 0.3633540000E+00 0.1000000000E+01
S 1
1 0.6670800000E-01 0.1000000000E+01
S 1
1 0.2091595027E-01 0.1000000000E+01
P 8
1 0.5827422140E+03 0.9887479989E-03
2 0.1408480230E+03 0.8278795992E-02
3 0.4415467300E+02 0.4141143650E-01
4 0.1642922700E+02 0.1346299302E+00
5 0.6712685000E+01 0.2856091141E+00
6 0.2819981000E+01 0.4043354580E+00
7 0.1155456000E+01 0.3023817729E+00
8 0.4442280000E+00 0.5197248868E-01
P 6
1 0.6712685000E+01 -0.2034077690E-02
2 0.2819981000E+01 -0.3855800144E-02
3 0.1155456000E+01 -0.1231597247E-01
4 0.4442280000E+00 0.1132043494E+00
5 0.1565090000E+00 0.5094469172E+00
6 0.5015200000E-01 0.5135894884E+00
P 1
1 0.1421740000E+00 0.1000000000E+01
P 1
1 0.4963700000E-01 0.1000000000E+01
P 1
1 0.1363183109E-01 0.1000000000E+01
D 1
1 0.1529349490E+01 0.1000000000E+01
D 1
1 0.3386440000E+00 0.1000000000E+01
D 1
1 0.1221390000E+00 0.1000000000E+01
D 1
1 0.4405190000E-01 0.1000000000E+01
F 1
1 0.2867304497E+00 0.1000000000E+01
SILICON
S 10
1 0.1633439724E+06 0.1044179988E-03
2 0.2600137445E+05 0.7902880082E-03
3 0.5701087197E+04 0.4417087796E-02
4 0.1580413323E+04 0.1834256061E-01
5 0.5168487860E+03 0.6151838236E-01
6 0.1887545650E+03 0.1663373226E+00
7 0.7376585400E+02 0.3400477056E+00
8 0.2986275600E+02 0.4025572166E+00
9 0.1222114300E+02 0.1530380367E+00
10 0.4963393000E+01 0.4413439902E-02
S 8
1 0.5168487860E+03 -0.5145162396E-03
2 0.1887545650E+03 -0.4147389148E-02
3 0.7376585400E+02 -0.2415763874E-01
4 0.2986275600E+02 -0.8331299262E-01
5 0.1222114300E+02 -0.5143885997E-01
6 0.4963393000E+01 0.3595483011E+00
7 0.1971436000E+01 0.6255404996E+00
8 0.7560310000E+00 0.1442694291E+00
S 5
1 0.4963393000E+01 -0.6818283156E-02
2 0.1971436000E+01 -0.1285534711E+00
3 0.7560310000E+00 -0.1058788515E+00
4 0.2762590000E+00 0.6177534108E+00
5 0.9469400000E-01 0.5514577328E+00
S 1
1 0.4825910000E+00 0.1000000000E+01
S 1
1 0.8910200000E-01 0.1000000000E+01
S 1
1 0.3033215462E-01 0.1000000000E+01
P 8
1 0.6778833930E+03 0.1038000640E-02
2 0.1633859920E+03 0.8703845236E-02
3 0.5137560400E+02 0.4351646166E-01
4 0.1914211900E+02 0.1418052407E+00
5 0.7816878000E+01 0.2996788579E+00
6 0.3290802000E+01 0.4133059903E+00
7 0.1364239000E+01 0.2761082606E+00
8 0.5394610000E+00 0.3757998074E-01
P 6
1 0.7816878000E+01 -0.2922916276E-02
2 0.3290802000E+01 -0.6336076319E-02
3 0.1364239000E+01 -0.8165847843E-02
4 0.5394610000E+00 0.1821364003E+00
5 0.1995810000E+00 0.5436727814E+00
6 0.6852000000E-01 0.4101331745E+00
P 1
1 0.4974390000E+00 0.1000000000E+01
P 1
1 0.2481590000E+00 0.1000000000E+01
P 1
1 0.2442645675E-01 0.1000000000E+01
D 1
1 0.2083409940E+01 0.1000000000E+01
D 1
1 0.4684380000E+00 0.1000000000E+01
D 1
1 0.1652280000E+00 0.1000000000E+01
D 1
1 0.5827941000E-01 0.1000000000E+01
F 1
1 0.3775452844E+00 0.1000000000E+01
PHOSPHORUS
S 10
1 0.1945653043E+06 0.1001525047E-03
2 0.3081925888E+05 0.7612055071E-03
3 0.6763176909E+04 0.4241324601E-02
4 0.1878264281E+04 0.1759458858E-01
5 0.6146629740E+03 0.5917955061E-01
6 0.2243313830E+03 0.1613720076E+00
7 0.8760420300E+02 0.3340134400E+00
8 0.3550356700E+02 0.4052070798E+00
9 0.1460132100E+02 0.1629483649E+00
10 0.5990830000E+01 0.5901117100E-02
S 8
1 0.6146629740E+03 -0.4966285635E-03
2 0.2243313830E+03 -0.4001807839E-02
3 0.8760420300E+02 -0.2369944186E-01
4 0.3550356700E+02 -0.8279859434E-01
5 0.1460132100E+02 -0.5903661193E-01
6 0.5990830000E+01 0.3475121201E+00
7 0.2417178000E+01 0.6322841645E+00
8 0.9452990000E+00 0.1525379912E+00
S 5
1 0.5990830000E+01 -0.6935069677E-02
2 0.2417178000E+01 -0.1427001820E+00
3 0.9452990000E+00 -0.9220940955E-01
4 0.3521690000E+00 0.6393962433E+00
5 0.1221570000E+00 0.5280173677E+00
S 1
1 0.6161670000E+00 0.1000000000E+01
S 1
1 0.1111860000E+00 0.1000000000E+01
S 1
1 0.3774612371E-01 0.1000000000E+01
P 8
1 0.7842488010E+03 0.1073873931E-02
2 0.1883500330E+03 0.9007361567E-02
3 0.5948454000E+02 0.4494022054E-01
4 0.2220180400E+02 0.1470652708E+00
5 0.9051861000E+01 0.3118359881E+00
6 0.3811837000E+01 0.4194968735E+00
7 0.1595077000E+01 0.2537692078E+00
8 0.6457540000E+00 0.2851578317E-01
P 6
1 0.9051861000E+01 -0.3637457621E-02
2 0.3811837000E+01 -0.9087290026E-02
3 0.1595077000E+01 0.1289206580E-02
4 0.6457540000E+00 0.2344507677E+00
5 0.2478700000E+00 0.5474684585E+00
6 0.8851000000E-01 0.3475518247E+00
P 1
1 0.7191140000E+00 0.1000000000E+01
P 1
1 0.3404660000E+00 0.1000000000E+01
P 1
1 0.3410056257E-01 0.1000000000E+01
D 1
1 0.2685520556E+01 0.1000000000E+01
D 1
1 0.6238600000E+00 0.1000000000E+01
D 1
1 0.2172060000E+00 0.1000000000E+01
D 1
1 0.7562345000E-01 0.1000000000E+01
F 1
1 0.4855346950E+00 0.1000000000E+01
SULFUR
S 10
1 0.2274088948E+06 0.9716138112E-04
2 0.3591373963E+05 0.7400530246E-03
3 0.7890426674E+04 0.4111567757E-02
4 0.2194934679E+04 0.1704005083E-01
5 0.7186691190E+03 0.5744871346E-01
6 0.2621315090E+03 0.1576866844E+00
7 0.1022966990E+03 0.3294750719E+00
8 0.4149342400E+02 0.4068332950E+00
9 0.1713287600E+02 0.1704847190E+00
10 0.7087430000E+01 0.7164208817E-02
S 8
1 0.7186691190E+03 -0.4857591984E-03
2 0.2621315090E+03 -0.3904693042E-02
3 0.1022966990E+03 -0.2345606134E-01
4 0.4149342400E+02 -0.8258839707E-01
5 0.1713287600E+02 -0.6470934394E-01
6 0.7087430000E+01 0.3398482225E+00
7 0.2895517000E+01 0.6368622052E+00
8 0.1149720000E+01 0.1578787718E+00
S 5
1 0.7087430000E+01 -0.7226432396E-02
2 0.2895517000E+01 -0.1554375842E+00
3 0.1149720000E+01 -0.7804293560E-01
4 0.4345060000E+00 0.6602484453E+00
5 0.1518050000E+00 0.5043044190E+00
S 1
1 0.7893320000E+00 0.1000000000E+01
S 1
1 0.1444800000E+00 0.1000000000E+01
S 1
1 0.4630744924E-01 0.1000000000E+01
P 8
1 0.8846228520E+03 0.1132478655E-02
2 0.2121472510E+03 0.9491744645E-02
3 0.6711297000E+02 0.4736421217E-01
4 0.2506567900E+02 0.1545646539E+00
5 0.1021452400E+02 0.3256209588E+00
6 0.4302814000E+01 0.4238016487E+00
7 0.1806352000E+01 0.2291565988E+00
8 0.7360330000E+00 0.1981541646E-01
P 6
1 0.1021452400E+02 -0.4231104312E-02
2 0.4302814000E+01 -0.1239271521E-01
3 0.1806352000E+01 0.1992817257E-01
4 0.7360330000E+00 0.2896914815E+00
5 0.2843140000E+00 0.5297303463E+00
6 0.1012320000E+00 0.3053100645E+00
P 1
1 0.8731730000E+00 0.1000000000E+01
P 1
1 0.3839810000E+00 0.1000000000E+01
P 1
1 0.4007558587E-01 0.1000000000E+01
D 1
1 0.3550092081E+01 0.1000000000E+01
D 1
1 0.7891650000E+00 0.1000000000E+01
D 1
1 0.2699620000E+00 0.1000000000E+01
D 1
1 0.9235011000E-01 0.1000000000E+01
F 1
1 0.5810631407E+00 0.1000000000E+01
CHLORINE
S 10
1 0.2626549464E+06 0.9469817934E-04
2 0.4136487126E+05 0.7230181428E-03
3 0.9092113079E+04 0.4010204819E-02
4 0.2531625587E+04 0.1661299847E-01
5 0.8291555470E+03 0.5610721737E-01
6 0.3023237690E+03 0.1547571003E+00
7 0.1179546820E+03 0.3256609654E+00
8 0.4789520800E+02 0.4078336463E+00
9 0.1984551300E+02 0.1767320009E+00
10 0.8264736000E+01 0.8340709857E-02
S 8
1 0.8291555470E+03 -0.4791175455E-03
2 0.3023237690E+03 -0.3832727517E-02
3 0.1179546820E+03 -0.2330165516E-01
4 0.4789520800E+02 -0.8243668432E-01
5 0.1984551300E+02 -0.6938927222E-01
6 0.8264736000E+01 0.3342967948E+00
7 0.3409966000E+01 0.6404402164E+00
8 0.1370094000E+01 0.1617931122E+00
S 6
1 0.1984551300E+02 0.3430895643E-03
2 0.8264736000E+01 -0.8393838675E-02
3 0.3409966000E+01 -0.1660778734E+00
4 0.1370094000E+01 -0.6533926298E-01
5 0.5235190000E+00 0.6731960913E+00
6 0.1839030000E+00 0.4881561023E+00
S 1
1 0.9818890000E+00 0.1000000000E+01
S 1
1 0.1798350000E+00 0.1000000000E+01
S 1
1 0.5591472248E-01 0.1000000000E+01
P 8
1 0.1008265931E+04 0.1148883642E-02
2 0.2418859760E+03 0.9636948148E-02
3 0.7656584300E+02 0.4831526434E-01
4 0.2862304100E+02 0.1578096198E+00
5 0.1168512900E+02 0.3325356636E+00
6 0.4938166000E+01 0.4256516030E+00
7 0.2083386000E+01 0.2159067242E+00
8 0.8544110000E+00 0.1613710801E-01
P 7
1 0.2862304100E+02 -0.1654777361E-02
2 0.1168512900E+02 -0.5541584090E-02
3 0.4938166000E+01 -0.1816572884E-01
4 0.2083386000E+01 0.3517217425E-01
5 0.8544110000E+00 0.3217839172E+00
6 0.3322960000E+00 0.5169492920E+00
7 0.1188900000E+00 0.2783093123E+00
P 1
1 0.1146462000E+01 0.1000000000E+01
P 1
1 0.5018840000E+00 0.1000000000E+01
P 1
1 0.5091067256E-01 0.1000000000E+01
D 1
1 0.4374047397E+01 0.1000000000E+01
D 1
1 0.9770110000E+00 0.1000000000E+01
D 1
1 0.3281510000E+00 0.1000000000E+01
D 1
1 0.1102168000E+00 0.1000000000E+01
F 1
1 0.7268856502E+00 0.1000000000E+01
ARGON
S 10
1 0.2990256150E+06 0.9299436871E-04
2 0.4713052108E+05 0.7087545274E-03
3 0.1037643520E+05 0.3922540292E-02
4 0.2892592488E+04 0.1624301119E-01
5 0.9476686840E+03 0.5494072409E-01
6 0.3454531910E+03 0.1521624625E+00
7 0.1347766830E+03 0.3221453332E+00
8 0.5478467300E+02 0.4085599424E+00
9 0.2276903100E+02 0.1824207417E+00
10 0.9534331000E+01 0.9487274371E-02
S 8
1 0.3454531910E+03 -0.3650076520E-02
2 0.1347766830E+03 -0.2138587203E-01
3 0.5478467300E+02 -0.8115985893E-01
4 0.2276903100E+02 -0.7278544777E-01
5 0.9534331000E+01 0.3303352598E+00
6 0.3964716000E+01 0.6423879719E+00
7 0.1607766000E+01 0.1687943136E+00
8 0.6196300000E+00 -0.6121021884E-02
S 7
1 0.5478467300E+02 0.1728403546E-02
2 0.2276903100E+02 0.7194724128E-03
3 0.9534331000E+01 -0.1326766098E-01
4 0.3964716000E+01 -0.1871364295E+00
5 0.1607766000E+01 -0.5515554141E-01
6 0.6196300000E+00 0.6829078411E+00
7 0.2186490000E+00 0.4799972716E+00
S 1
1 0.1304016000E+01 0.1000000000E+01
S 1
1 0.2342860000E+00 0.1000000000E+01
S 1
1 0.7715473000E-01 0.1000000000E+01
P 8
1 0.1148224808E+04 0.1148223862E-02
2 0.2756092380E+03 0.9647493895E-02
3 0.8726087500E+02 0.4864166650E-01
4 0.3265458500E+02 0.1592381934E+00
5 0.1336326600E+02 0.3364577611E+00
6 0.5670084000E+01 0.4266445575E+00
7 0.2405322000E+01 0.2079075353E+00
8 0.9929110000E+00 0.1433101806E-01
P 8
1 0.8726087500E+02 -0.1269993554E-03
2 0.3265458500E+02 -0.2059609879E-02
3 0.1336326600E+02 -0.6889434796E-02
4 0.5670084000E+01 -0.2079461888E-01
5 0.2405322000E+01 0.4693289098E-01
6 0.9929110000E+00 0.3428148752E+00
7 0.3888750000E+00 0.5067090368E+00
8 0.1400750000E+00 0.2593551961E+00
P 1
1 0.1541579000E+01 0.1000000000E+01
P 1
1 0.6945560000E+00 0.1000000000E+01
P 1
1 0.5045581600E-01 0.1000000000E+01
D 1
1 0.3622871340E+01 0.1000000000E+01
D 1
1 0.1196375000E+01 0.1000000000E+01
D 1
1 0.3950770000E+00 0.1000000000E+01
D 1
1 0.1304650000E+00 0.1000000000E+01
F 1
1 0.9100606152E+00 0.1000000000E+01
$END

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data/basis/4-22gsp
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@ -1,401 +0,0 @@
HYDROGEN
S 2
1 13.01072961 0.13140985
2 1.96226117 0.92113973
S 2
1 0.44453873 0.52276833
2 0.12194975 0.54767537
HELIUM
S 2
1 38.35494849 0.14069699
2 5.76890973 0.91521787
S 2
1 1.23994099 0.51813571
2 0.29757820 0.56557984
LITHIUM
S 4
1 6.22125269 0.78078507
2 22.26326619 0.24241842
3 97.91236393 0.05071977
4 651.92839884 0.00665110
S 2
1 0.6332111 0.4493916
2 1.9317406 0.6032110
P 2
1 0.6332111 0.9782011
2 1.9317406 0.0311949
S 2
1 0.0724516 0.5053142
2 0.0281069 0.5343244
P 2
1 0.0724516 0.5607442
2 0.0281069 0.5041073
BERYLLIUM
S 4
1 1281.42397277 0.00638749
2 192.45605825 0.04892235
3 43.77835437 0.23614153
4 12.28075755 0.78695107
S 2
1 3.8605221 0.5829254
2 1.2886152 0.4686491
P 2
1 3.8605221 0.0490595
2 1.2886152 0.9651129
S 2
1 0.1803211 0.4747599
2 0.0590865 0.5785516
P 2
1 0.1803211 0.6556898
2 0.0590865 0.4276269
BORON
S 4
1 14.79897262 0.77662984
2 53.13843475 0.24686659
3 233.85790611 0.05163985
4 1556.51868555 0.00681146
S 2
1 4.5729469 0.7318617
2 1.4651351 0.3145084
P 2
1 4.5729469 0.2130000
2 1.4651351 0.8427725
S 2
1 0.3951872 0.4119663
2 0.1115842 0.6519406
P 2
1 0.3951872 0.5213535
2 0.1115842 0.5875077
CARBON
S 4
1 2324.66403640 0.00663675
2 349.22183834 0.05032142
3 79.30064261 0.24296909
4 22.00625885 0.78100128
S 2
1 2.0355583 0.2977252
2 6.7042043 0.7508876
P 2
1 2.0355583 0.8331265
2 6.7042043 0.2307614
S 2
1 0.1660944 0.6202031
2 0.5944799 0.4464955
P 2
1 0.1660944 0.5650697
2 0.5944799 0.5457846
NITROGEN
S 4
1 3386.19941553 0.00641147
2 508.59363913 0.04868181
3 115.40912068 0.23762421
4 31.91269701 0.78678387
S 2
1 2.8366964 0.3040602
2 9.6071525 0.7472116
P 2
1 2.8366964 0.8351146
2 9.6071525 0.2312800
S 2
1 0.2325638 0.6084392
2 0.8408824 0.4597622
P 2
1 0.2325638 0.5526279
2 0.8408824 0.5597836
OXYGEN
S 4
1 4530.85789482 0.00629477
2 680.44844407 0.04781525
3 154.30182625 0.23478343
4 42.51652760 0.78995730
S 2
1 12.6632599 0.7578720
2 3.6103608 0.2949348
P 2
1 12.6632599 0.2311675
2 3.6103608 0.8382198
S 2
1 1.0750598 0.5134954
2 0.2913296 0.5580519
P 2
1 1.0750598 0.5643707
2 0.2913296 0.5510987
FLUORINE
S 4
1 5968.40531277 0.00615808
2 896.22492628 0.04681854
3 203.09522485 0.23139253
4 55.77547708 0.79364873
S 2
1 4.6027811 0.2970974
2 16.4624365 0.7573727
P 2
1 4.6027811 0.8412919
2 16.4624365 0.2293523
S 2
1 0.3637554 0.5353187
2 1.3640929 0.5379498
P 2
1 0.3637554 0.5474636
2 1.3640929 0.5704022
NEON
S 4
1 7685.45939082 0.79717471
2 1153.90851265 0.22813533
3 261.31379877 0.04587396
4 71.53455115 0.00602839
S 2
1 20.9439475 0.7532955
2 5.7822049 0.3027628
P 2
1 20.9439475 0.2271806
2 5.7822049 0.8440254
S 2
1 1.7042004 0.5484446
2 0.4490377 0.5259749
P 2
1 1.7042004 0.5753751
2 0.4490377 0.5442607
SODIUM
S 4
1 59005.87155763 0.00473939
2 8843.17387951 0.03779888
3 2008.73059640 0.19013983
4 561.94736148 0.83239318
S 4
1 176.5722672 0.1226989
2 60.1103246 0.3167733
3 21.9587185 0.4707106
4 8.2902129 0.2096890
P 4
1 176.5722672 0.0136228
2 60.1103246 0.0559976
3 21.9587185 0.2458706
4 8.2902129 0.7716632
S 3
1 3.1369111 0.1587859
2 1.1623525 0.7083180
3 0.4171313 0.1868763
P 3
1 3.1369111 0.4099224
2 1.1623525 0.4832793
3 0.4171313 0.2477755
S 1
1 0.0416068 1.0000000
P 1
1 0.0416068 1.0000000
MAGNESIUM
S 4
1 72842.35243521 0.00470575
2 10916.45507428 0.03764326
3 2479.23513566 0.18879433
4 692.83977420 0.83367701
S 4
1 217.0903788 0.1188871
2 73.6784602 0.3113488
3 26.8830790 0.4717284
4 10.1758059 0.2178335
P 4
1 217.0903788 0.0133111
2 73.6784602 0.0555474
3 26.8830790 0.2461046
4 10.1758059 0.7715388
S 3
1 3.8880574 0.1453501
2 1.4842146 0.7266953
3 0.5645307 0.1744478
P 3
1 3.8880574 0.4284675
2 1.4842146 0.4810072
3 0.5645307 0.2179877
S 1
1 0.0708322 1.0000000
P 1
1 0.0708322 1.0000000
ALUMINUM
S 4
1 62847.68542369 0.00475706
2 9420.16948493 0.03784895
3 2138.10104481 0.19058192
4 595.28581279 0.83227640
S 4
1 184.4777021 0.1703426
2 61.5733733 0.4072904
3 22.1491792 0.4473109
4 7.8443532 0.0886034
P 4
1 184.4777021 0.0148341
2 61.5733733 0.0588009
3 22.1491792 0.2651506
4 7.8443532 0.7596923
S 2
1 2.8455438 0.5718592
2 1.0270284 0.4732452
P 2
1 2.8455438 0.6363301
2 1.0270284 0.4352139
S 2
1 0.1999730 0.4559291
2 0.0642240 0.5986403
P 2
1 0.1999730 0.4834448
2 0.0642240 0.6057942
SILICON
S 4
1 77268.41073923 0.00471727
2 11581.04064378 0.03765241
3 2628.14424648 0.18908175
4 731.10993167 0.83369708
S 4
1 226.1265206 0.1610288
2 75.3450220 0.3941669
3 27.0908642 0.4578323
4 9.6842061 0.1016937
P 4
1 226.1265206 0.0143163
2 75.3450220 0.0581309
3 27.0908642 0.2628431
4 9.6842061 0.7612441
S 2
1 3.5630530 0.5334106
2 1.3210938 0.5098776
P 2
1 3.5630530 0.6397580
2 1.3210938 0.4280609
S 2
1 0.2954805 0.4421500
2 0.0929931 0.6137126
P 2
1 0.2954805 0.5146211
2 0.0929931 0.5784446
PHOSPHORUS
S 4
1 92357.70879877 0.00468580
2 13842.04110935 0.03749475
3 3140.72424901 0.18789116
4 872.93283981 0.83483671
S 4
1 269.4195861 0.1551819
2 89.5849593 0.3860613
3 32.1873117 0.4639498
4 11.5763431 0.1101390
P 4
1 269.4195861 0.0139519
2 89.5849593 0.0577296
3 32.1873117 0.2615857
4 11.5763431 0.7620385
S 2
1 4.3027893 0.5134948
2 1.6297293 0.5280782
P 2
1 4.3027893 0.6477859
2 1.6297293 0.4168122
S 2
1 0.4006409 0.4350584
2 0.1255322 0.6209085
P 2
1 0.4006409 0.5381355
2 0.1255322 0.5559010
SULFUR
S 4
1 105207.77721164 0.00466626
2 15767.60700913 0.03738270
3 3576.84913332 0.18716417
4 992.96958124 0.83557729
S 4
1 305.5446294 0.1563136
2 101.2488590 0.3900735
3 36.3191855 0.4627498
4 13.0656717 0.1057229
P 4
1 305.5446294 0.0138950
2 101.2488590 0.0581229
3 36.3191855 0.2632335
4 13.0656717 0.7604021
S 2
1 4.8771489 0.5422624
2 1.8794445 0.4978607
P 2
1 4.8771489 0.6744959
2 1.8794445 0.3860830
S 2
1 0.4998451 0.4784587
2 0.1519600 0.5816080
P 2
1 0.4998451 0.5649462
2 0.1519600 0.5333847
CHLORINE
S 4
1 117980.86046310 0.00465032
2 17681.61590091 0.03728028
3 4010.11959383 0.18659505
4 1111.87202959 0.83618135
S 4
1 341.0574740 0.1588526
2 112.6038045 0.3965106
3 40.3147357 0.4599213
4 14.4871015 0.0989003
P 4
1 341.0574740 0.0138855
2 112.6038045 0.0586718
3 40.3147357 0.2651769
4 14.4871015 0.7585583
S 2
1 5.4173765 0.5836808
2 2.1070388 0.4551476
P 2
1 5.4173765 0.7052671
2 2.1070388 0.3515798
S 2
1 0.6031114 0.5091668
2 0.1819077 0.5521544
P 2
1 0.6031114 0.5920643
2 0.1819077 0.5068226
ARGON
S 4
1 131046.47324332 0.00463624
2 19639.52538669 0.03718266
3 4453.13641931 0.18611062
4 1233.16552904 0.83671117
S 4
1 377.0737869 0.1619051
2 124.0361793 0.4037553
3 44.3153241 0.4562757
4 15.9007400 0.0914914
P 4
1 377.0737869 0.0138856
2 124.0361793 0.0592987
3 44.3153241 0.2670314
4 15.9007400 0.7567962
S 2
1 5.9481629 0.6304498
2 2.3138920 0.4070714
P 2
1 5.9481629 0.7371651
2 2.3138920 0.3163721
S 2
1 0.7074051 0.4777357
2 0.2141649 0.5248880
P 2
1 0.7074051 0.6193969
2 0.2141649 0.5361868

357
data/basis/4-31g
View File

@ -1,254 +1,231 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 4-31G
! Description: 4-31G valence double-zeta basis set
! Role: orbital
! Version: 1 (Data from Gaussian 09)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 18.7311370 0.0334946
2 2.8253944 0.2347269
3 0.6401217 0.8137573
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
HELIUM
S 3
1 38.4216340 0.0237660
2 5.7780300 0.1546790
3 1.2417740 0.4696300
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640 1.0000000
LITHIUM
S 5
1 275.3944400 0.00612185
2 41.4351750 0.04511296
3 9.3669938 0.19269415
4 2.5377253 0.46854421
5 0.7466365 0.44060752
S 2
1 0.7345643 -0.2525368
2 0.0871980 1.0973408
P 2
1 0.7345643 0.1435917
2 0.0871980 0.9478030
S 1
1 0.0404387 1.0000000
P 1
1 0.0404387 1.0000000
BERYLLIUM
S 5
1 554.0100000 0.00540997
2 83.2631000 0.04025150
3 18.8635000 0.17685800
4 5.1778200 0.45255900
5 1.5560200 0.47029300
S 2
1 1.4417525 -0.4774290
2 0.3018611 1.2474500
P 2
1 1.4417525 0.2011420
2 0.3018611 0.8844830
S 1
1 0.1009614 1.0000000
P 1
1 0.1009614 1.0000000
1 0.2979640000E+00 1.0000000
BORON
S 4
1 330.7528500 0.0179942
2 49.8438650 0.1246937
3 11.1170540 0.4343354
4 2.9227243 0.5609794
1 0.3307528520E+03 0.1799417960E-01
2 0.4984386500E+02 0.1246937000E+00
3 0.1111705350E+02 0.4343353750E+00
4 0.2922724310E+01 0.5609793740E+00
S 3
1 5.6812646 -0.1303871
2 1.4544046 -0.2514344
3 0.4283786 1.2051292
P 3
1 5.6812646 0.0637429
2 1.4544046 0.2761331
3 0.4283786 0.7773866
1 0.5681264621E+01 -0.1303870779E+00
2 0.1454404593E+01 -0.2514343898E+00
3 0.4283785757E+00 0.1205129199E+01
S 1
1 0.1442192 1.0000000
1 0.1442191733E+00 0.1000000000E+01
P 3
1 0.5681264621E+01 0.6374292252E-01
2 0.1454404593E+01 0.2761330531E+00
3 0.4283785757E+00 0.7773865962E+00
P 1
1 0.1442192 1.0000000
1 0.1442191733E+00 0.1000000000E+01
CARBON
S 4
1 486.9669300 0.0177258
2 73.3710940 0.1234787
3 16.4134580 0.4338754
4 4.3449836 0.5615042
1 0.4869669280E+03 0.1772582290E-01
2 0.7337109420E+02 0.1234778670E+00
3 0.1641345790E+02 0.4338754000E+00
4 0.4344983560E+01 0.5615041970E+00
S 3
1 8.6735253 -0.1213837
2 2.0966193 -0.2273385
3 0.6046513 1.1851739
P 3
1 8.6735253 0.0635454
2 2.0966193 0.2982678
3 0.6046513 0.7621032
1 0.8673525310E+01 -0.1213837487E+00
2 0.2096619260E+01 -0.2273384975E+00
3 0.6046513290E+00 0.1185173917E+01
S 1
1 0.1835578 1.0000000
1 0.1835578298E+00 0.1000000000E+01
P 3
1 0.8673525310E+01 0.6354538411E-01
2 0.2096619260E+01 0.2982677571E+00
3 0.6046513290E+00 0.7621032281E+00
P 1
1 0.1835578 1.0000000
1 0.1835578298E+00 0.1000000000E+01
NITROGEN
S 4
1 671.2795000 0.0175982511
2 101.2017000 0.1228462410
3 22.6999700 0.4337821410
4 6.0406090 0.5614182170
1 0.6712795030E+03 0.1759825111E-01
2 0.1012016620E+03 0.1228462411E+00
3 0.2269996590E+02 0.4337821414E+00
4 0.6040609000E+01 0.5614182175E+00
S 3
1 12.3935997 -0.1174893
2 2.9223828 -0.2139940
3 0.8325281 1.1745021
P 3
1 12.3935997 0.0640203
2 2.9223828 0.3112026
3 0.8325281 0.7527482
1 0.1239359972E+02 -0.1174892991E+00
2 0.2922382831E+01 -0.2139940162E+00
3 0.8325280768E+00 0.1174502111E+01
S 1
1 0.2259640 1.0000000
1 0.2259641730E+00 0.1000000000E+01
P 3
1 0.1239359972E+02 0.6402034433E-01
2 0.2922382831E+01 0.3112025551E+00
3 0.8325280768E+00 0.7527482393E+00
P 1
1 0.2259640 1.0000000
1 0.2259641730E+00 0.1000000000E+01
OXYGEN
S 4
1 883.2728600 0.0175506
2 133.1292800 0.1228292
3 29.9064080 0.4348836
4 7.9786772 0.5600108
1 0.8832728600E+03 0.1755062799E-01
2 0.1331292800E+03 0.1228292230E+00
3 0.2990640790E+02 0.4348835838E+00
4 0.7978677160E+01 0.5600108038E+00
S 3
1 16.1944470 -0.1134010
2 3.7800860 -0.1772865
3 1.0709836 1.1504079
P 3
1 16.1944470 0.0685453
2 3.7800860 0.3312254
3 1.0709836 0.7346079
1 0.1619444664E+02 -0.1134010029E+00
2 0.3780086022E+01 -0.1772864659E+00
3 0.1070983575E+01 0.1150407929E+01
S 1
1 0.2838798 1.0000000
1 0.2838798407E+00 0.1000000000E+01
P 3
1 0.1619444664E+02 0.6854527471E-01
2 0.3780086022E+01 0.3312254350E+00
3 0.1070983575E+01 0.7346078781E+00
P 1
1 0.2838798 1.0000000
1 0.2838798407E+00 0.1000000000E+01
FLUORINE
S 4
1 1126.1630000 0.0174758
2 169.7432000 0.1225230
3 38.1815100 0.4349990
4 10.2120400 0.5598120
1 0.1126162690E+04 0.1747576090E-01
2 0.1697431570E+03 0.1225230890E+00
3 0.3818151120E+02 0.4349985020E+00
4 0.1021203590E+02 0.5598121670E+00
S 3
1 21.4953700 -0.1110570
2 4.9897780 -0.1683220
3 1.4035740 1.1436260
P 3
1 21.4953700 0.0698880
2 4.9897780 0.3393880
3 1.4035740 0.7279590
1 0.2149536670E+02 -0.1110570795E+00
2 0.4989777570E+01 -0.1683221018E+00
3 0.1403573860E+01 0.1143625555E+01
S 1
1 0.3730318 1.0000000
1 0.3730318350E+00 0.1000000000E+01
P 3
1 0.2149536670E+02 0.6988875080E-01
2 0.4989777570E+01 0.3393875100E+00
3 0.1403573860E+01 0.7279589810E+00
P 1
1 0.3730318 1.0000000
1 0.3730318350E+00 0.1000000000E+01
NEON
S 4
1 1397.9321000 0.017423805
2 210.7697800 0.122272745
3 47.4672570 0.435014232
4 12.7226260 0.559714642
1 0.1397932080E+04 0.1742380540E-01
2 0.2107697810E+03 0.1222727450E+00
3 0.4746725690E+02 0.4350142320E+00
4 0.1272262630E+02 0.5597146420E+00
S 3
1 27.2130330 -0.1096094
2 6.2941344 -0.1641249
3 1.7600513 1.1401516
P 3
1 27.2130330 0.0704403
2 6.2941344 0.3439930
3 1.7600513 0.7245150
1 0.2721303320E+02 -0.1096094387E+00
2 0.6294134350E+01 -0.1641248895E+00
3 0.1760051250E+01 0.1140151586E+01
S 1
1 0.4618670 1.0000000
1 0.4618669920E+00 0.1000000000E+01
P 3
1 0.2721303320E+02 0.7044030668E-01
2 0.6294134350E+01 0.3439930469E+00
3 0.1760051250E+01 0.7245149598E+00
P 1
1 0.4618670 1.0000000
1 0.4618669920E+00 0.1000000000E+01
PHOSPHORUS
S 4
1 3018.6718000 0.0185213137
2 455.1271210 0.129904864
3 102.3147300 0.455100288
4 27.61784730 0.533131861
1 0.3018671780E+04 0.1852131372E-01
2 0.4551271210E+03 0.1299048642E+00
3 0.1023147300E+03 0.4551002886E+00
4 0.2761784730E+02 0.5331318617E+00
S 4
1 114.4294010 -0.0247503
2 26.5822959 -0.1350925
3 7.8718889 0.2277361
4 2.4878572 0.8755931
P 4
1 114.4294010 0.0274140
2 26.5822959 0.1690791
3 7.8718889 0.4691021
4 2.4878572 0.5181531
1 0.1144294010E+03 -0.2475029613E-01
2 0.2658229590E+02 -0.1350924601E+00
3 0.7871888900E+01 0.2277360802E+00
4 0.2487857250E+01 0.8755931169E+00
S 3
1 50.7506190 -0.0451192
2 1.6728624 -0.8504730
3 0.6210974 1.5962858
P 3
1 50.7506190 0.0037791
2 1.6728624 -0.0463438
3 0.6210974 1.0339443
1 0.5075061900E+02 -0.4511922338E-01
2 0.1672862420E+01 -0.8504729971E+00
3 0.6210974120E+00 0.1596285863E+01
S 1
1 0.1670160 1.0000000
1 0.1670160070E+00 0.1000000000E+01
P 4
1 0.1144294010E+03 0.2741400255E-01
2 0.2658229590E+02 0.1690791423E+00
3 0.7871888900E+01 0.4691020899E+00
4 0.2487857250E+01 0.5181530600E+00
P 3
1 0.5075061900E+02 0.3779071215E-02
2 0.1672862420E+01 -0.4634384093E-01
3 0.6210974120E+00 0.1033944300E+01
P 1
1 0.1670160 1.0000000
1 0.1670160070E+00 0.1000000000E+01
SULFUR
S 4
1 3442.1244000 0.0184921
2 518.9131000 0.1298220
3 116.6909000 0.4550418
4 31.5716470 0.5330084
1 0.3442124410E+04 0.1849212362E-01
2 0.5189131000E+03 0.1298220221E+00
3 0.1166909030E+03 0.4550417874E+00
4 0.3157164720E+02 0.5330083565E+00
S 4
1 127.4405800 -0.0272646
2 29.7476670 -0.1424834
3 8.8346642 0.2597043
4 2.8173898 0.8525473
P 4
1 127.4405800 0.0291520
2 29.7476670 0.1779597
3 8.8346642 0.4836237
4 2.8173898 0.4942553
1 0.1274405760E+03 -0.2726461062E-01
2 0.2974766730E+02 -0.1424834151E+00
3 0.8834664280E+01 0.2597043522E+00
4 0.2817389820E+01 0.8525472955E+00
S 3
1 3.7291854 -0.2775315
2 1.4067702 -0.4576435
3 0.5481100 1.4316843
P 3
1 3.7291854 -0.0337509
2 1.4067702 0.1457110
3 0.5481100 0.8982887
1 0.3729185370E+01 -0.2775315250E+00
2 0.1406770170E+01 -0.4576434583E+00
3 0.5481099690E+00 0.1431684280E+01
S 1
1 0.1703809 1.0000000
1 0.1703809050E+00 0.1000000000E+01
P 4
1 0.1274405760E+03 0.2915199954E-01
2 0.2974766730E+02 0.1779596763E+00
3 0.8834664280E+01 0.4836237127E+00
4 0.2817389820E+01 0.4942553027E+00
P 3
1 0.3729185370E+01 -0.3375092634E-01
2 0.1406770170E+01 0.1457110452E+00
3 0.5481099690E+00 0.8982887442E+00
P 1
1 0.1703809 1.0000000
1 0.1703809050E+00 0.1000000000E+01
CHLORINE
S 4
1 3910.3026000 0.0183794
2 589.5518000 0.1291401
3 132.5939200 0.4540448
4 35.9035420 0.5344394
1 0.3910302690E+04 0.1837943112E-01
2 0.5895518070E+03 0.1291401232E+00
3 0.1325939240E+03 0.4540448906E+00
4 0.3590354250E+02 0.5344394367E+00
S 4
1 147.7653500 -0.0267433
2 34.5060750 -0.1446911
3 10.2864710 0.2517035
4 3.3111473 0.8598203
P 4
1 147.7653500 0.0288645
2 34.5060750 0.1779647
3 10.2864710 0.4869998
4 3.3111473 0.4890184
1 0.1477653530E+03 -0.2674332303E-01
2 0.3450607530E+02 -0.1446911822E+00
3 0.1028647150E+02 0.2517035693E+00
4 0.3311147380E+01 0.8598203819E+00
S 3
1 4.2802849 -0.2703963
2 1.6410167 -0.3416297
3 0.6144785 1.3500245
P 3
1 4.2802849 -0.0367028
2 1.6410167 0.1918492
3 0.6144785 0.8643376
1 0.4280284910E+01 -0.2703962754E+00
2 0.1641016670E+01 -0.3416297195E+00
3 0.6144785030E+00 0.1350024482E+01
S 1
1 0.1956594 1.0000000
1 0.1956594110E+00 0.1000000000E+01
P 4
1 0.1477653530E+03 0.2886446881E-01
2 0.3450607530E+02 0.1779646701E+00
3 0.1028647150E+02 0.4869998072E+00
4 0.3311147380E+01 0.4890184502E+00
P 3
1 0.4280284910E+01 -0.3670288514E-01
2 0.1641016670E+01 0.1918492422E+00
3 0.6144785030E+00 0.8643376818E+00
P 1
1 0.1956594 1.0000000
1 0.1956594110E+00 0.1000000000E+01
$END

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@ -1,385 +1,398 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311G(2df,2pd)
! Description: 6-311G(2df,2pd)
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.3258400 1.0000000
1 0.325840 1.000000
S 1
1 0.1027410 1.0000000
1 0.102741 1.000000
P 1
1 1.5000000 1.0000000
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
1 0.3750000 1.0000000
D 1
1 1.0000000 1.0000000
1 1.0000 1.000000
HELIUM
S 3
1 98.1243000 0.0287452
2 14.7689000 0.2080610
3 3.3188300 0.8376350
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.8740470 1.0000000
1 0.874047 1.000000
S 1
1 0.2445640 1.0000000
1 0.244564 1.000000
P 1
1 1.5000000 1.0000000
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
1 0.3750000 1.0000000
D 1
1 2.0000000 1.0000000
1 2.0000 1.000000
LITHIUM
S 6
1 900.4600000 0.00228704
2 134.4330000 0.0176350
3 30.4365000 0.0873434
4 8.6263900 0.2809770
5 2.4833200 0.6587410
6 0.3031790 0.1187120
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.8689000 0.0933293
2 0.8569240 0.9430450
3 0.2432270 -0.0027983
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
P 3
1 4.8689000 0.0327661
2 0.8569240 0.1597920
3 0.2432270 0.8856670
S 1
1 0.0635070 1.0000000
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.0000000
S 1
1 0.0243683 1.0000000
1 0.0635070 1.000000
P 1
1 0.0243683 1.0000000
1 0.0243683 1.000000
D 1
1 0.4000000 1.0000000
1 0.4000000 1.0000000
D 1
1 0.1000000 1.0000000
1 0.1000000 1.0000000
F 1
1 0.1500000 1.0000000
1 0.1500000 1.0000000
BERYLLIUM
S 6
1 1682.8000000 0.00228574
2 251.7150000 0.0175938
3 57.4116000 0.0863315
4 16.5171000 0.2818350
5 4.8536400 0.6405940
6 0.6268630 0.1444670
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.3093800 0.1086210
2 1.7407500 0.9273010
3 0.4858160 -0.0029717
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
P 3
1 8.3093800 0.0361344
2 1.7407500 0.2169580
3 0.4858160 0.8418390
S 1
1 0.1636130 1.0000000
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.1636130 1.0000000
S 1
1 0.0567285 1.0000000
1 0.163613 1.000000
P 1
1 0.0567285 1.0000000
1 0.0567285 1.000000
D 1
1 0.5100000 1.0000000
1 0.5100000 1.0000000
D 1
1 0.1275000 1.0000000
1 0.1275000 1.0000000
F 1
1 0.2600000 1.0000000
1 0.2600000 1.0000000
BORON
S 6
1 2858.8900000 0.00215375
2 428.1400000 0.0165823
3 97.5282000 0.0821870
4 27.9693000 0.2766180
5 8.2157700 0.6293160
6 1.1127800 0.1737700
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.2415000 0.1174430
2 3.0016600 0.9180020
3 0.9128560 -0.0026510
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
P 3
1 13.2415000 0.0418100
2 3.0016600 0.2365750
3 0.9128560 0.8162140
S 1
1 0.3154540 1.0000000
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.3154540 1.0000000
S 1
1 0.0988563 1.0000000
1 0.315454 1.000000
P 1
1 0.0988563 1.0000000
1 0.0988563 1.000000
D 1
1 0.8020000 1.0000000
1 0.8020000 1.0000000
D 1
1 0.2005000 1.0000000
1 0.2005000 1.0000000
F 1
1 0.5000000 1.0000000
1 0.5000000 1.0000000
CARBON
S 6
1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.9642000 0.1146600
2 4.8033100 0.9199990
3 1.4593300 -0.0030307
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
P 3
1 20.9642000 0.0402487
2 4.8033100 0.2375940
3 1.4593300 0.8158540
S 1
1 0.4834560 1.0000000
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.0000000
S 1
1 0.1455850 1.0000000
1 0.4834560 1.000000
P 1
1 0.1455850 1.0000000
1 0.1455850 1.000000
D 1
1 1.2520000 1.0000000
1 1.2520000 1.0000000
D 1
1 0.3130000 1.0000000
1 0.3130000 1.0000000
F 1
1 0.8000000 1.0000000
1 0.8000000 1.0000000
NITROGEN
S 6
1 6293.4800000 0.00196979
2 949.0440000 0.0149613
3 218.7760000 0.0735006
4 63.6916000 0.2489370
5 18.8282000 0.6024600
6 2.7202300 0.2562020
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.6331000 0.1119060
2 7.0261400 0.9216660
3 2.1120500 -0.0025692
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
P 3
1 30.6331000 0.0383119
2 7.0261400 0.2374030
3 2.1120500 0.8175920
S 1
1 0.6840090 1.0000000
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.6840090 1.0000000
S 1
1 0.2008780 1.0000000
1 0.684009 1.000000
P 1
1 0.2008780 1.0000000
1 0.200878 1.000000
D 1
1 1.8260000 1.0000000
1 1.8260000 1.0000000
D 1
1 0.4565000 1.0000000
1 0.4565000 1.0000000
F 1
1 1.0000000 1.0000000
1 1.0000000 1.0000000
OXYGEN
S 6
1 8588.5000000 0.00189515
2 1297.2300000 0.0143859
3 299.2960000 0.0707320
4 87.3771000 0.2400010
5 25.6789000 0.5947970
6 3.7400400 0.2808020
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.1175000 0.1138890
2 9.6283700 0.9208110
3 2.8533200 -0.0032745
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
P 3
1 42.1175000 0.0365114
2 9.6283700 0.2371530
3 2.8533200 0.8197020
S 1
1 0.9056610 1.0000000
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.9056610 1.0000000
S 1
1 0.2556110 1.0000000
1 0.905661 1.000000
P 1
1 0.2556110 1.0000000
1 0.255611 1.000000
D 1
1 2.5840000 1.0000000
1 2.5840000 1.0000000
D 1
1 0.6460000 1.0000000
1 0.6460000 1.0000000
F 1
1 1.4000000 1.0000000
1 1.4000000 1.0000000
FLUORINE
S 6
1 11427.1000000 0.00180093
2 1722.3500000 0.0137419
3 395.7460000 0.0681334
4 115.1390000 0.2333250
5 33.6026000 0.5890860
6 4.9190100 0.2995050
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.4441000 0.1145360
2 12.6323000 0.9205120
3 3.7175600 -0.0033780
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
P 3
1 55.4441000 0.0354609
2 12.6323000 0.2374510
3 3.7175600 0.8204580
S 1
1 1.1654500 1.0000000
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.1654500 1.0000000
S 1
1 0.3218920 1.0000000
1 1.165450 1.000000
P 1
1 0.3218920 1.0000000
1 0.321892 1.000000
D 1
1 3.5000000 1.0000000
1 3.5000000 1.0000000
D 1
1 0.8750000 1.0000000
1 0.8750000 1.0000000
F 1
1 1.8500000 1.0000000
1 1.8500000 1.0000000
NEON
S 6
1 13995.7000000 0.00183276
2 2117.1000000 0.0138827
3 490.4250000 0.0680687
4 143.8330000 0.2313280
5 41.9265000 0.5858900
6 6.1568400 0.3058830
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.1211000 0.1191490
2 15.8350000 0.9173750
3 4.6732600 -0.0040584
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
P 3
1 69.1211000 0.0356574
2 15.8350000 0.2394770
3 4.6732600 0.8184610
S 1
1 1.4575600 1.0000000
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.4575600 1.0000000
S 1
1 0.3970570 1.0000000
1 1.457560 1.000000
P 1
1 0.3970570 1.0000000
1 0.397057 1.000000
D 1
1 4.6080000 1.0000000
1 4.6080000 1.0000000
D 1
1 1.1520000 1.0000000
1 1.1520000 1.0000000
F 1
1 2.5000000 1.0000000
1 2.5000000 1.0000000
POTASSIUM
S 6
1 182594.0000000 0.000227747
2 27369.0000000 0.00176640
3 6229.1700000 0.00919497
4 1764.5800000 0.03745510
5 577.0510000 0.12204500
6 210.2490000 0.29899000
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178000 0.4051470
2 33.2332000 0.2925320
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.1064900 1.0000000
1 8.10649 1.000000
S 1
1 3.3340300 1.0000000
1 3.33403 1.000000
S 1
1 0.8455440 1.0000000
1 0.845544 1.000000
S 1
1 0.3282160 1.0000000
1 0.3282160 1.000000
S 1
1 0.0364035 1.0000000
1 0.0364035 1.000000
S 1
1 0.0176463 1.0000000
1 0.0176463 1.000000
P 3
1 891.0540000 0.00218429
2 211.0160000 0.0175891
3 67.6714000 0.0817775
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715000 0.2456560
2 10.1390000 0.4339840
3 4.2018600 0.3623770
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.6250700 1.0000000
1 1.62507 1.000000
P 1
1 0.6437700 1.0000000
1 0.64377 1.000000
P 1
1 0.2461300 1.0000000
1 0.24613 1.000000
P 1
1 0.0454400 1.0000000
1 0.04544 1.000000
P 1
1 0.0161600 1.0000000
1 0.01616 1.000000
D 3
1 13.3700000 0.0316016
2 3.4210000 0.1568790
3 1.0630000 0.3905820
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
D 1
1 0.4580000 1.0000000
1 0.4580000 1.0000000
D 1
1 0.1145000 1.0000000
1 0.1145000 1.0000000
F 1
1 1.1100000 1.0000000
1 1.1100000 1.0000000
CALCIUM
S 6
1 202699.0000000 0.000222964
2 30382.5000000 0.00172932
3 6915.0800000 0.00900226
4 1959.0200000 0.0366699
5 640.9360000 0.1194100
6 233.9770000 0.2918250
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892000 0.4044150
2 37.2545000 0.2963130
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.1319800 1.0000000
1 9.13198 1.000000
S 1
1 3.8177900 1.0000000
1 3.81779 1.000000
S 1
1 1.0493500 1.0000000
1 1.04935 1.000000
S 1
1 0.4286600 1.0000000
1 0.428660 1.000000
S 1
1 0.0628226 1.0000000
1 0.0628226 1.000000
S 1
1 0.0260162 1.0000000
1 0.0260162 1.000000
P 3
1 1019.7600000 0.00205986
2 241.5960000 0.01665010
3 77.6370000 0.07776460
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154000 0.2418060
2 11.7626000 0.4325780
3 4.9228900 0.3673250
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.9064500 1.0000000
1 1.90645 1.000000
P 1
1 0.7369000 1.0000000
1 0.73690 1.000000
P 1
1 0.2764200 1.0000000
1 0.27642 1.000000
P 1
1 0.0602700 1.0000000
1 0.06027 1.000000
P 1
1 0.0179100 1.0000000
1 0.01791 1.000000
D 3
1 15.0800000 0.0368947
2 3.9260000 0.1778200
3 1.2330000 0.4255130
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
D 1
1 0.5200000 1.0000000
1 0.5200000 1.0000000
D 1
1 0.1300000 1.0000000
1 0.1300000 1.0000000
F 1
1 1.3300000 1.0000000
1 1.3300000 1.0000000
$END

2123
data/basis/6-31g
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data/basis/6-31g-Blaudeau
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POTASSIUM
S 6
1 31478.7000000 0.00398387
2 4726.8900000 0.03050180
3 1075.4300000 0.15073800
4 303.3980000 0.51912900
5 98.3271000 1.03670000
6 33.6362000 0.76399000
S 3
1 65.6392000 -0.2824260
2 7.3162600 1.6914900
3 2.8902600 1.2965300
S 3
1 4.5459700 -0.00763436
2 0.7040410 0.0256357
3 0.2826690 0.0166069
S 1
1 0.0290582 1.0000000
S 1
1 0.0121116 1.0000000
P 5
1 361.2250000 0.0209065
2 84.6702000 0.1504360
3 26.4691000 0.5544010
4 9.2658100 1.0409000
5 3.3423400 0.6782530
P 3
1 1.6354600 0.2409020
2 0.8319680 0.2994240
3 0.4368420 0.4460790
P 1
1 0.1798370 1.0000000
D 3
1 10.0700000 0.0480790
2 2.5580000 0.2162930
3 0.7968000 0.4236910
CALCIUM
S 6
1 35138.7000000 0.00394825
2 5276.4100000 0.0302342
3 1200.4700000 0.1495200
4 338.7180000 0.5159730
5 109.8540000 1.0339500
6 37.6089000 0.7693790
S 3
1 73.1080000 -0.2826850
2 8.2407700 1.6796100
3 3.2959800 1.2803800
S 3
1 5.2341800 -0.00768686
2 0.8418720 0.02538240
3 0.3651030 0.01651220
S 1
1 0.0512224 1.0000000
S 1
1 0.0198250 1.0000000
P 5
1 413.1130000 0.0203270
2 96.9358000 0.1473030
3 30.3722000 0.5488720
4 10.6848000 1.0440700
5 3.8821300 0.6865350
P 3
1 1.9099100 0.2686680
2 0.9793250 0.2901870
3 0.5497690 0.4429810
P 1
1 0.2312330 1.0000000
D 3
1 10.9700000 0.0600080
2 2.7680000 0.2610100
3 0.8281000 0.5086920

865
data/basis/6-31g_3df_3pd
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2193
data/basis/6-31g_star
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79
data/basis/6-31g_star-Blaudeau
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POTASSIUM
S 6
1 31478.7000000 0.00398387
2 4726.8900000 0.03050180
3 1075.4300000 0.15073800
4 303.3980000 0.51912900
5 98.3271000 1.03670000
6 33.6362000 0.76399000
S 3
1 65.6392000 -0.2824260
2 7.3162600 1.6914900
3 2.8902600 1.2965300
S 3
1 4.5459700 -0.00763436
2 0.7040410 0.0256357
3 0.2826690 0.0166069
S 1
1 0.0290582 1.0000000
S 1
1 0.0121116 1.0000000
P 5
1 361.2250000 0.0209065
2 84.6702000 0.1504360
3 26.4691000 0.5544010
4 9.2658100 1.0409000
5 3.3423400 0.6782530
P 3
1 1.6354600 0.2409020
2 0.8319680 0.2994240
3 0.4368420 0.4460790
P 1
1 0.1798370 1.0000000
D 3
1 10.0700000 0.0480790
2 2.5580000 0.2162930
3 0.7968000 0.4236910
D 1
1 0.2350000 1.0000000
CALCIUM
S 6
1 35138.7000000 0.00394825
2 5276.4100000 0.0302342
3 1200.4700000 0.1495200
4 338.7180000 0.5159730
5 109.8540000 1.0339500
6 37.6089000 0.7693790
S 3
1 73.1080000 -0.2826850
2 8.2407700 1.6796100
3 3.2959800 1.2803800
S 3
1 5.2341800 -0.00768686
2 0.8418720 0.02538240
3 0.3651030 0.01651220
S 1
1 0.0512224 1.0000000
S 1
1 0.0198250 1.0000000
P 5
1 413.1130000 0.0203270
2 96.9358000 0.1473030
3 30.3722000 0.5488720
4 10.6848000 1.0440700
5 3.8821300 0.6865350
P 3
1 1.9099100 0.2686680
2 0.9793250 0.2901870
3 0.5497690 0.4429810
P 1
1 0.2312330 1.0000000
D 3
1 10.9700000 0.0600080
2 2.7680000 0.2610100
3 0.8281000 0.5086920
D 1
1 0.2160000 1.0000000

2195
data/basis/6-31g_star_star
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2000
data/basis/6zapa-nr Normal file
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1291
data/basis/6zp
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2479
data/basis/7zapa-nr Normal file
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107092
data/basis/ano-rcc
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1580
data/basis/ano2_ames
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3922
data/basis/ano_ames
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2487
data/basis/ano_bauschlicher
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1769
data/basis/apr-cc-pv_q+d_z
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1229
data/basis/aug-5zp
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1897
data/basis/aug-cc-pcv5z
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1317
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491
data/basis/aug-cc-pcv_t+d_z
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@ -1,491 +0,0 @@
ALUMINUM
S 13
1 205500.0000000 6.7883600E-05
2 30780.0000000 5.2714900E-04
3 7006.0000000 2.7620300E-03
4 1985.0000000 1.1472800E-02
5 649.1000000 3.9818800E-02
6 235.0000000 1.1504000E-01
7 91.6200000 2.6088700E-01
8 37.6700000 3.9638600E-01
9 15.9100000 2.8459700E-01
10 5.8500000 4.4458300E-02
11 2.5420000 -4.8983800E-03
12 1.0570000 2.6125300E-03
13 0.1455000 7.2206800E-04
S 13
1 205500.0000000 -1.7637700E-05
2 30780.0000000 -1.3719500E-04
3 7006.0000000 -7.1891000E-04
4 1985.0000000 -3.0114600E-03
5 649.1000000 -1.0601400E-02
6 235.0000000 -3.2134500E-02
7 91.6200000 -8.0315600E-02
8 37.6700000 -1.5679400E-01
9 15.9100000 -1.6837600E-01
10 5.8500000 1.2687900E-01
11 2.5420000 5.6149400E-01
12 1.0570000 4.3661300E-01
13 0.1455000 -1.1456300E-02
S 13
1 205500.0000000 4.0731500E-06
2 30780.0000000 3.1656600E-05
3 7006.0000000 1.6611600E-04
4 1985.0000000 6.9499200E-04
5 649.1000000 2.4551100E-03
6 235.0000000 7.4459800E-03
7 91.6200000 1.8825300E-02
8 37.6700000 3.7277200E-02
9 15.9100000 4.1949600E-02
10 5.8500000 -3.5437500E-02
11 2.5420000 -1.7513200E-01
12 1.0570000 -2.7620300E-01
13 0.1455000 6.5280900E-01
S 1
1 0.2931000 1.0000000
S 1
1 0.0565000 1.0000000
S 1
1 0.0221000 1.0000000
S 1
1 7.4880000 1.0000000
S 1
1 1.2720000 1.0000000
P 7
1 444.4000000 1.6278600E-03
2 105.1000000 1.3068700E-02
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P 7
1 444.4000000 -2.8634100E-04
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3 33.4700000 -1.0865800E-02
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P 1
1 0.7834000 1.0000000
P 1
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P 1
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P 1
1 2.2020000 1.0000000
P 1
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D 1
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D 1
1 0.3330000 1.0000000
D 1
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D 1
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D 1
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D 1
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F 1
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SILICON
S 13
1 254900.0000000 6.2510100E-05
2 38190.0000000 4.8555300E-04
3 8690.0000000 2.5451600E-03
4 2462.0000000 1.0586600E-02
5 804.8000000 3.6878700E-02
6 291.3000000 1.0747900E-01
7 113.6000000 2.4793600E-01
8 46.7500000 3.9092700E-01
9 19.8200000 3.0202600E-01
10 7.7080000 5.5923600E-02
11 3.3400000 -4.0240600E-03
12 1.4020000 2.5803000E-03
13 0.2070000 6.0793000E-04
S 13
1 254900.0000000 -1.6637000E-05
2 38190.0000000 -1.2931000E-04
3 8690.0000000 -6.7882800E-04
4 2462.0000000 -2.8411700E-03
5 804.8000000 -1.0055100E-02
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8 46.7500000 -1.5423600E-01
9 19.8200000 -1.8036800E-01
10 7.7080000 7.9821800E-02
11 3.3400000 5.4744100E-01
12 1.4020000 4.8011900E-01
13 0.2070000 -1.0699600E-02
S 13
1 254900.0000000 4.2625700E-06
2 38190.0000000 3.3106200E-05
3 8690.0000000 1.7401500E-04
4 2462.0000000 7.2757400E-04
5 804.8000000 2.5833300E-03
6 291.3000000 7.8635400E-03
7 113.6000000 2.0215500E-02
8 46.7500000 4.0732000E-02
9 19.8200000 4.9935800E-02
10 7.7080000 -2.4939600E-02
11 3.3400000 -1.9035000E-01
12 1.4020000 -3.1835000E-01
13 0.2070000 6.8118000E-01
S 1
1 0.4387000 1.0000000
S 1
1 0.0794400 1.0000000
S 1
1 0.0330000 1.0000000
S 1
1 9.1640000 1.0000000
S 1
1 1.6210000 1.0000000
P 7
1 481.5000000 1.9204500E-03
2 113.9000000 1.5355200E-02
3 36.2300000 7.1399100E-02
4 13.3400000 2.1305200E-01
5 5.2520000 3.9035400E-01
6 2.1200000 3.9372100E-01
7 0.2528000 3.9563000E-03
P 7
1 481.5000000 -4.0522000E-04
2 113.9000000 -3.3589600E-03
3 36.2300000 -1.5286000E-02
4 13.3400000 -4.8921800E-02
5 5.2520000 -8.5500800E-02
6 2.1200000 -1.1213700E-01
7 0.2528000 5.5191900E-01
P 1
1 0.8561000 1.0000000
P 1
1 0.0788900 1.0000000
P 1
1 0.0237000 1.0000000
P 1
1 6.4580000 1.0000000
P 1
1 2.5170000 1.0000000
D 1
1 2.2510000 1.0000000
D 1
1 0.4760000 1.0000000
D 1
1 0.1600000 1.0000000
D 1
1 0.0551000 1.0000000
D 1
1 16.9990000 1.0000000
D 1
1 6.1860000 1.0000000
F 1
1 0.3360000 1.0000000
F 1
1 0.1250000 1.0000000
F 1
1 7.0010000 1.0000000
PHOSPHORUS
S 13
1 312400.0000000 5.7696000E-05
2 46800.0000000 4.4829600E-04
3 10650.0000000 2.3493900E-03
4 3018.0000000 9.7826500E-03
5 986.8000000 3.4146700E-02
6 357.4000000 1.0020400E-01
7 139.6000000 2.3437200E-01
8 57.6300000 3.8243400E-01
9 24.6000000 3.1808800E-01
10 10.1200000 7.0778800E-02
11 4.2830000 -1.8179900E-03
12 1.8050000 2.1618000E-03
13 0.2782000 4.3229700E-04
S 13
1 312400.0000000 -1.5670900E-05
2 46800.0000000 -1.2172400E-04
3 10650.0000000 -6.3967200E-04
4 3018.0000000 -2.6742600E-03
5 986.8000000 -9.4983100E-03
6 357.4000000 -2.8934900E-02
7 139.6000000 -7.4512100E-02
8 57.6300000 -1.4993800E-01
9 24.6000000 -1.8946700E-01
10 10.1200000 3.6327000E-02
11 4.2830000 5.2881600E-01
12 1.8050000 5.1911500E-01
13 0.2782000 -9.2569500E-03
S 13
1 312400.0000000 4.3063100E-06
2 46800.0000000 3.3419400E-05
3 10650.0000000 1.7588500E-04
4 3018.0000000 7.3434000E-04
5 986.8000000 2.6177500E-03
6 357.4000000 7.9785200E-03
7 139.6000000 2.0794000E-02
8 57.6300000 4.2444600E-02
9 24.6000000 5.6343600E-02
10 10.1200000 -1.2735800E-02
11 4.2830000 -1.9649500E-01
12 1.8050000 -3.5355500E-01
13 0.2782000 7.0091200E-01
S 1
1 0.6158000 1.0000000
S 1
1 0.1055000 1.0000000
S 1
1 0.0409000 1.0000000
S 1
1 10.9780000 1.0000000
S 1
1 2.0060000 1.0000000
P 7
1 504.9000000 2.3372800E-03
2 119.4000000 1.8541000E-02
3 37.9600000 8.4969300E-02
4 13.9500000 2.4461500E-01
5 5.4570000 4.2276600E-01
6 2.1770000 3.6843900E-01
7 0.2877000 -3.7900500E-03
P 7
1 504.9000000 -5.5523600E-04
2 119.4000000 -4.4591300E-03
3 37.9600000 -2.0635000E-02
4 13.9500000 -6.1769400E-02
5 5.4570000 -1.0892400E-01
6 2.1770000 -1.0559900E-01
7 0.2877000 5.7698100E-01
P 1
1 0.8010000 1.0000000
P 1
1 0.0971400 1.0000000
P 1
1 0.0307000 1.0000000
P 1
1 7.0840000 1.0000000
P 1
1 2.7010000 1.0000000
D 1
1 2.7500000 1.0000000
D 1
1 0.6480000 1.0000000
D 1
1 0.2180000 1.0000000
D 1
1 0.0775000 1.0000000
D 1
1 20.4790000 1.0000000
D 1
1 7.5040000 1.0000000
F 1
1 0.4520000 1.0000000
F 1
1 0.1650000 1.0000000
F 1
1 8.4620000 1.0000000
SULFUR
S 13
1 374100.0000000 5.4214000E-05
2 56050.0000000 4.2085500E-04
3 12760.0000000 2.2069800E-03
4 3615.0000000 9.1925800E-03
5 1183.0000000 3.2112300E-02
6 428.8000000 9.4668300E-02
7 167.8000000 2.2363000E-01
8 69.4700000 3.7439300E-01
9 29.8400000 3.2910800E-01
10 12.7200000 8.4703800E-02
11 5.2440000 4.4085100E-04
12 2.2190000 1.6482700E-03
13 0.3490000 3.0130600E-04
S 13
1 374100.0000000 -1.4983700E-05
2 56050.0000000 -1.1619800E-04
3 12760.0000000 -6.1158300E-04
4 3615.0000000 -2.5537000E-03
5 1183.0000000 -9.0870800E-03
6 428.8000000 -2.7704500E-02
7 167.8000000 -7.2002000E-02
8 69.4700000 -1.4643900E-01
9 29.8400000 -1.9515000E-01
10 12.7200000 8.1919300E-03
11 5.2440000 5.1660100E-01
12 2.2190000 5.4217800E-01
13 0.3490000 -9.1807200E-03
S 13
1 374100.0000000 4.3506600E-06
2 56050.0000000 3.3714000E-05
3 12760.0000000 1.7767400E-04
4 3615.0000000 7.4111600E-04
5 1183.0000000 2.6459100E-03
6 428.8000000 8.0748700E-03
7 167.8000000 2.1227600E-02
8 69.4700000 4.3832300E-02
9 29.8400000 6.1271600E-02
10 12.7200000 -3.6151000E-03
11 5.2440000 -2.0451000E-01
12 2.2190000 -3.8187100E-01
13 0.3490000 7.1414700E-01
S 1
1 0.7767000 1.0000000
S 1
1 0.1322000 1.0000000
S 1
1 0.0497000 1.0000000
S 1
1 12.9280000 1.0000000
S 1
1 2.4130000 1.0000000
P 7
1 574.4000000 2.4226400E-03
2 135.8000000 1.9279600E-02
3 43.1900000 8.8540100E-02
4 15.8700000 2.5465400E-01
5 6.2080000 4.3398400E-01
6 2.4830000 3.5495300E-01
7 0.3229000 -5.0297700E-03
P 7
1 574.4000000 -6.2010200E-04
2 135.8000000 -4.9388200E-03
3 43.1900000 -2.3264700E-02
4 15.8700000 -6.8519500E-02
5 6.2080000 -1.2389600E-01
6 2.4830000 -9.6949900E-02
7 0.3229000 5.6939400E-01
P 1
1 0.8688000 1.0000000
P 1
1 0.1098000 1.0000000
P 1
1 0.0351000 1.0000000
P 1
1 8.1140000 1.0000000
P 1
1 3.1060000 1.0000000
D 1
1 3.2390000 1.0000000
D 1
1 0.8120000 1.0000000
D 1
1 0.2730000 1.0000000
D 1
1 0.1010000 1.0000000
D 1
1 24.0050000 1.0000000
D 1
1 8.8180000 1.0000000
F 1
1 0.5570000 1.0000000
F 1
1 0.2180000 1.0000000
F 1
1 10.0520000 1.0000000
CHLORINE
S 13
1 456100.0000000 4.9297000E-05
2 68330.0000000 3.8302900E-04
3 15550.0000000 2.0085400E-03
4 4405.0000000 8.3855800E-03
5 1439.0000000 2.9470300E-02
6 520.4000000 8.7832500E-02
7 203.1000000 2.1147300E-01
8 83.9600000 3.6536400E-01
9 36.2000000 3.4088400E-01
10 15.8300000 1.0213300E-01
11 6.3340000 3.1167500E-03
12 2.6940000 1.0575100E-03
13 0.4313000 1.5613600E-04
S 13
1 456100.0000000 -1.3830400E-05
2 68330.0000000 -1.0727900E-04
3 15550.0000000 -5.6508300E-04
4 4405.0000000 -2.3613500E-03
5 1439.0000000 -8.4588600E-03
6 520.4000000 -2.5963800E-02
7 203.1000000 -6.8636200E-02
8 83.9600000 -1.4187400E-01
9 36.2000000 -1.9931900E-01
10 15.8300000 -1.9566200E-02
11 6.3340000 4.9974100E-01
12 2.6940000 5.6373600E-01
13 0.4313000 -8.3509100E-03
S 13
1 456100.0000000 4.1854600E-06
2 68330.0000000 3.2439500E-05
3 15550.0000000 1.7110500E-04
4 4405.0000000 7.1417600E-04
5 1439.0000000 2.5670500E-03
6 520.4000000 7.8855200E-03
7 203.1000000 2.1086700E-02
8 83.9600000 4.4226400E-02
9 36.2000000 6.5167000E-02
10 15.8300000 6.0301200E-03
11 6.3340000 -2.0649500E-01
12 2.6940000 -4.0587100E-01
13 0.4313000 7.2566100E-01
S 1
1 0.9768000 1.0000000
S 1
1 0.1625000 1.0000000
S 1
1 0.0591000 1.0000000
S 1
1 15.0640000 1.0000000
S 1
1 2.8740000 1.0000000
P 7
1 663.3000000 2.4044800E-03
2 156.8000000 1.9214800E-02
3 49.9800000 8.8509700E-02
4 18.4200000 2.5602000E-01
5 7.2400000 4.3692700E-01
6 2.9220000 3.5033400E-01
7 0.3818000 -4.5842300E-03
P 7
1 663.3000000 -6.5214500E-04
2 156.8000000 -5.1944500E-03
3 49.9800000 -2.4693800E-02
4 18.4200000 -7.2816700E-02
5 7.2400000 -1.3403000E-01
6 2.9220000 -9.4774200E-02
7 0.3818000 5.6466700E-01
P 1
1 1.0220000 1.0000000
P 1
1 0.1301000 1.0000000
P 1
1 0.0419000 1.0000000
P 1
1 9.4800000 1.0000000
P 1
1 3.6680000 1.0000000
D 1
1 3.8460000 1.0000000
D 1
1 1.0110000 1.0000000
D 1
1 0.3390000 1.0000000
D 1
1 0.1300000 1.0000000
D 1
1 28.0950000 1.0000000
D 1
1 10.3950000 1.0000000
F 1
1 0.7060000 1.0000000
F 1
1 0.3120000 1.0000000
F 1
1 11.7790000 1.0000000

1537
data/basis/aug-cc-pcvdz
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File diff suppressed because it is too large Load Diff

841
data/basis/aug-cc-pvdz_ecp_ncsu → data/basis/aug-cc-pcvdz_ecp_ccecp
View File

@ -1,519 +1,195 @@
HYDROGEN
S 8
1 23.843185 0.00411490
2 10.212443 0.01046440
3 4.374164 0.02801110
4 1.873529 0.07588620
5 0.802465 0.18210620
6 0.343709 0.34852140
7 0.147217 0.37823130
8 0.063055 0.11642410
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
2 17.266513 -0.01746080
3 8.982438 0.15299840
4 4.672871 -0.34050680
5 2.430935 -0.22863440
6 1.264628 0.22672980
7 0.657889 0.54910420
8 0.342249 0.42310450
9 0.178046 0.09104080
10 0.092623 0.00345520
11 0.048185 -0.00028370
12 0.025067 0.00055460
13 0.013040 0.00000310
S 13
1 33.190598 -0.00013550
2 17.266513 0.00327580
3 8.982438 -0.03127550
4 4.672871 0.07304500
5 2.430935 0.04905170
6 1.264628 -0.05320270
7 0.657889 -0.13678160
8 0.342249 -0.16629980
9 0.178046 -0.15469740
10 0.092623 0.00178980
11 0.048185 0.40887000
12 0.025067 0.56715150
13 0.013040 0.18420760
P 12
1 25.955983 0.00005310
2 12.863527 0.00359740
3 6.375036 -0.04058580
4 3.159405 -0.04220760
5 1.565770 0.20965770
6 0.775980 0.39509450
7 0.384568 0.37504360
8 0.190588 0.15682480
9 0.094453 0.01966940
10 0.046810 0.00125380
11 0.023199 0.00029050
12 0.011497 -0.00000980
P 12
1 25.955983 -0.00001130
2 12.863527 -0.00050130
3 6.375036 0.00601080
4 3.159405 0.00570550
5 1.565770 -0.03288980
6 0.775980 -0.05912520
7 0.384568 -0.06798030
8 0.190588 -0.04852530
9 0.094453 0.02182800
10 0.046810 0.27827650
11 0.023199 0.48640440
12 0.011497 0.31832720
D 11
1 25.002828 0.00002860
2 10.959775 -0.00030190
3 4.804124 0.00482980
4 2.105846 0.01402200
5 0.923080 0.02589140
6 0.404624 0.03605440
7 0.177364 0.04862730
8 0.077746 0.10242950
9 0.034079 0.28114010
10 0.014938 0.51238900
11 0.006548 0.25265610
S 1
1 0.040680 1.00000000
1 0.910504 1.00000000
S 1
1 0.139013 1.00000000
1 0.538624 1.00000000
S 1
1 0.051786 1.00000000
S 1
1 0.019252 1.00000000
S 1
1 0.009626 1.00000000
P 1
1 0.166430 1.00000000
1 0.479550 1.00000000
P 1
1 0.740212 1.00000000
1 0.234482 1.00000000
P 1
1 0.027763 1.00000000
P 1
1 0.012100 1.00000000
P 1
1 0.006050 1.00000000
D 1
1 1.034207 1.00000000
D 1
1 0.013386 1.00000000
D 1
1 0.006693 1.00000000
SODIUM
S 12
1 50.364926 -0.00144900
2 24.480199 -0.00059000
3 11.898760 -0.11881800
4 5.783470 -0.01085600
5 2.811093 0.25078300
6 1.366350 0.44727600
7 0.664123 0.34725400
8 0.322801 0.08065200
9 0.156900 0.00120800
10 0.076262 0.00040900
11 0.037068 0.00011200
12 0.018017 0.00007200
S 12
1 50.364926 0.00021200
2 24.480199 0.00037900
3 11.898760 0.01958200
4 5.783470 0.00062300
5 2.811093 -0.04578100
6 1.366350 -0.08872800
7 0.664123 -0.11295200
8 0.322801 -0.10839600
9 0.156900 0.00990100
10 0.076262 0.35541800
11 0.037068 0.56145100
12 0.018017 0.19899800
S 1
1 0.073591 1.00000000
S 1
1 0.036796 1.00000000
P 12
1 77.769943 0.00005400
2 42.060816 -0.00001600
3 22.748020 0.01257100
4 12.302957 0.07960100
5 6.653887 0.14044200
6 3.598664 0.21214100
7 1.946289 0.26179900
8 1.052624 0.25582000
9 0.569297 0.18035900
10 0.307897 0.07216500
11 0.166522 0.01066300
12 0.090061 0.00153800
P 12
1 77.769943 -0.00065600
2 42.060816 0.00313700
3 22.748020 -0.01100400
4 12.302957 0.00937600
5 6.653887 -0.06647900
6 3.598664 0.05895900
7 1.946289 -0.22105000
8 1.052624 0.30349100
9 0.569297 -0.67170500
10 0.307897 1.06436000
11 0.166522 -1.53048900
12 0.090061 1.84316700
P 1
1 0.063647 1.00000000
P 1
1 0.031823 1.00000000
D 1
1 0.093145 1.00000000
D 1
1 0.046573 1.00000000
MAGNESIUM
S 12
1 63.931893 -0.00079400
2 31.602596 0.00747900
3 15.621687 -0.13624600
4 7.722059 -0.03203300
5 3.817142 0.21682300
6 1.886877 0.45136400
7 0.932714 0.37759900
8 0.461056 0.09431900
9 0.227908 0.00170300
10 0.112659 0.00048500
11 0.055689 -0.00015100
12 0.027528 0.00003100
S 12
1 63.931893 0.00010600
2 31.602596 -0.00108600
3 15.621687 0.02867600
4 7.722059 0.00578100
5 3.817142 -0.05065300
6 1.886877 -0.11687700
7 0.932714 -0.16512100
8 0.461056 -0.11801600
9 0.227908 0.10836500
10 0.112659 0.41475500
11 0.055689 0.47763300
12 0.027528 0.17347600
S 1
1 0.041150 1.00000000
S 1
1 0.020575 1.00000000
P 12
1 28.231094 0.01131700
2 14.891993 0.08703900
3 7.855575 0.16268300
4 4.143841 0.24138600
5 2.185889 0.29006400
6 1.153064 0.25299100
7 0.608245 0.13309700
8 0.320851 0.02894100
9 0.169250 0.00320900
10 0.089280 0.00026800
11 0.047095 0.00025700
12 0.024843 -0.00003700
P 12
1 28.231094 -0.00182200
2 14.891993 -0.01360300
3 7.855575 -0.02570000
4 4.143841 -0.03907600
5 2.185889 -0.04877900
6 1.153064 -0.04599000
7 0.608245 -0.03165800
8 0.320851 0.04917800
9 0.169250 0.18690900
10 0.089280 0.37939600
11 0.047095 0.33543100
12 0.024843 0.18405800
P 1
1 0.038365 1.00000000
P 1
1 0.019183 1.00000000
D 1
1 0.196017 1.00000000
D 1
1 0.098008 1.00000000
ALUMINUM
S 12
1 78.990577 -0.00048100
2 39.484884 0.01309500
3 19.737241 -0.14615300
4 9.866021 -0.04520600
5 4.931711 0.19070800
6 2.465206 0.45320700
7 1.232278 0.39882400
8 0.615977 0.10364800
9 0.307907 0.00224700
10 0.153913 0.00079000
11 0.076936 -0.00014000
12 0.038458 0.00006400
S 12
1 78.990577 0.00002400
2 39.484884 -0.00262700
3 19.737241 0.03694800
4 9.866021 0.01070500
5 4.931711 -0.05334200
6 2.465206 -0.14418800
7 1.232278 -0.21396900
8 0.615977 -0.12558500
9 0.307907 0.19397000
10 0.153913 0.48467400
11 0.076936 0.41941400
12 0.038458 0.11043000
S 1
1 0.062950 1.00000000
S 1
1 0.030399 1.00000000
P 12
1 33.993368 0.01190800
2 17.617051 0.09748500
3 9.130030 0.18047400
4 4.731635 0.26552200
5 2.452168 0.30797700
6 1.270835 0.23506100
7 0.658610 0.08963100
8 0.341324 0.01108300
9 0.176891 0.00157700
10 0.091674 0.00000700
11 0.047510 0.00021500
12 0.024622 -0.00002200
P 12
1 33.993368 -0.00218300
2 17.617051 -0.01736200
3 9.130030 -0.03229200
4 4.731635 -0.04981000
5 2.452168 -0.05992600
6 1.270835 -0.05255300
7 0.658610 0.00198900
8 0.341324 0.13005200
9 0.176891 0.28008900
10 0.091674 0.37433900
11 0.047510 0.27285700
12 0.024622 0.08514500
P 1
1 0.053015 1.00000000
P 1
1 0.014456 1.00000000
D 1
1 0.189387 1.00000000
D 1
1 0.053602 1.00000000
SILICON
S 12
1 96.651837 -0.00044000
2 48.652547 0.01867100
3 24.490692 -0.15435300
4 12.328111 -0.05773800
5 6.205717 0.16808700
6 3.123831 0.45342800
7 1.572472 0.41767500
8 0.791550 0.11190100
9 0.398450 0.00333700
10 0.200572 0.00099500
11 0.100964 -0.00003800
12 0.050823 0.00006900
S 12
1 96.651837 -0.00000400
2 48.652547 -0.00442100
3 24.490692 0.04336200
4 12.328111 0.01585300
5 6.205717 -0.05170600
6 3.123831 -0.16289500
7 1.572472 -0.25021800
8 0.791550 -0.12421600
9 0.398450 0.24632500
10 0.200572 0.50589900
11 0.100964 0.38631400
12 0.050823 0.08770100
S 1
1 0.086279 1.00000000
S 1
1 0.052598 1.00000000
P 12
1 40.315996 0.01293800
2 21.171265 0.09812900
3 11.117733 0.17932400
4 5.838290 0.26388600
5 3.065879 0.30927200
6 1.609995 0.23274800
7 0.845462 0.08590000
8 0.443980 0.01026000
9 0.233149 0.00156000
10 0.122434 -0.00000300
11 0.064294 0.00023200
12 0.033763 -0.00002300
P 12
1 40.315996 0.00283300
2 21.171265 0.02086900
3 11.117733 0.03823600
4 5.838290 0.05967900
5 3.065879 0.07277600
6 1.609995 0.06112900
7 0.845462 -0.01677600
8 0.443980 -0.17225900
9 0.233149 -0.32119600
10 0.122434 -0.36282800
11 0.064294 -0.22078900
12 0.033763 -0.05515200
P 1
1 0.079370 1.00000000
P 1
1 0.025699 1.00000000
D 1
1 0.274454 1.00000000
D 1
1 0.082112 1.00000000
PHOSPHORUS
S 12
1 269.443884 0.00005500
2 127.601401 -0.00062400
3 60.428603 0.01940000
4 28.617367 -0.16550900
5 13.552418 -0.05426500
6 6.418062 0.25444000
7 3.039422 0.54966100
8 1.439389 0.32228500
9 0.681656 0.02663200
10 0.322814 0.00420300
11 0.152876 -0.00123300
12 0.072398 0.00049700
S 12
1 269.443884 0.00001800
2 127.601401 -0.00002600
3 60.428603 -0.00493300
4 28.617367 0.05012000
5 13.552418 0.01580100
6 6.418062 -0.08446300
7 3.039422 -0.24674200
8 1.439389 -0.27632600
9 0.681656 0.10027400
10 0.322814 0.51720100
11 0.152876 0.47975800
12 0.072398 0.12409900
S 1
1 0.111116 1.00000000
S 1
1 0.070425 1.00000000
P 12
1 48.154282 0.01288400
2 25.406431 0.09709500
3 13.404555 0.17821500
4 7.072308 0.26596400
5 3.731384 0.31293300
6 1.968696 0.23068600
7 1.038693 0.08048900
8 0.548020 0.00908500
9 0.289138 0.00124800
10 0.152550 -0.00006600
11 0.080486 0.00012900
12 0.042465 -0.00002900
P 12
1 48.154282 -0.00315200
2 25.406431 -0.02300600
3 13.404555 -0.04239800
4 7.072308 -0.06747700
5 3.731384 -0.08295200
6 1.968696 -0.06602600
7 1.038693 0.03446800
8 0.548020 0.20901800
9 0.289138 0.34717900
10 0.152550 0.34480600
11 0.080486 0.18173100
12 0.042465 0.03664900
P 1
1 0.110006 1.00000000
P 1
1 0.032651 1.00000000
D 1
1 0.373518 1.00000000
D 1
1 0.111363 1.00000000
SULFUR
S 12
1 306.317903 0.00006400
2 146.602801 -0.00078500
3 70.163647 0.02247100
4 33.580104 -0.16987100
5 16.071334 -0.06189700
6 7.691691 0.24003900
7 3.681219 0.55164900
8 1.761820 0.33438600
9 0.843202 0.03132300
10 0.403554 0.00443600
11 0.193140 -0.00101500
12 0.092436 0.00050700
S 12
1 306.317903 0.00002100
2 146.602801 -0.00000400
3 70.163647 -0.00611900
4 33.580104 0.05447100
5 16.071334 0.01934400
6 7.691691 -0.08383900
7 3.681219 -0.26532200
8 1.761820 -0.29306500
9 0.843202 0.11373000
10 0.403554 0.52928200
11 0.193140 0.46625400
12 0.092436 0.12580000
S 1
1 0.138193 1.00000000
S 1
1 0.091639 1.00000000
P 12
1 55.148271 0.01344700
2 29.056588 0.10167000
3 15.309371 0.18519200
4 8.066220 0.27583600
5 4.249940 0.31707300
6 2.239213 0.21706600
7 1.179799 0.06576500
8 0.621614 0.00651700
9 0.327517 0.00111100
10 0.172562 0.00022200
11 0.090920 0.00018100
12 0.047904 0.00000800
P 12
1 55.148271 0.00354200
2 29.056588 0.02579700
3 15.309371 0.04726000
4 8.066220 0.07559400
5 4.249940 0.09198000
6 2.239213 0.06206700
7 1.179799 -0.07125300
8 0.621614 -0.25020600
9 0.327517 -0.34929500
10 0.172562 -0.31270000
11 0.090920 -0.15589800
12 0.047904 -0.03041800
P 1
1 0.132347 1.00000000
P 1
1 0.043576 1.00000000
D 1
1 0.480399 1.00000000
D 1
1 0.145431 1.00000000
CHLORINE
S 10
1 15.583847 0.002501
2 8.858485 -0.010046
3 5.035519 0.085810
4 2.862391 -0.290136
5 1.627098 -0.140314
6 0.924908 0.146839
7 0.525755 0.392484
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
1 0.648040 1.000000
S 1
1 0.151979 1.000000
P 10
1 7.682894 -0.004609
2 4.507558 -0.001798
3 2.644587 -0.068614
4 1.551581 0.062352
5 0.910313 0.166337
6 0.534081 0.282292
7 0.313346 0.275967
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1
1 0.633351 1.000000
P 1
1 0.405005 1.000000
D 1
1 0.633222 1.000000
D 1
1 0.211734 1.000000
ARGON
S 12
1 400.805381 0.00009200
2 194.251428 -0.00125400
3 94.144487 0.02887900
4 45.627384 -0.17710600
5 22.113437 -0.07716500
6 10.717338 0.21018700
7 5.194187 0.55436900
8 2.517377 0.35907000
9 1.220054 0.04076900
10 0.591302 0.00508700
11 0.286576 -0.00064400
12 0.138890 0.00053300
S 12
1 400.805381 0.00001900
2 194.251428 0.00011400
3 94.144487 -0.00869300
4 45.627384 0.06117500
5 22.113437 0.02679200
6 10.717338 -0.07778000
7 5.194187 -0.29074700
8 2.517377 -0.32003600
9 1.220054 0.12393300
10 0.591302 0.53916300
11 0.286576 0.45626000
12 0.138890 0.13189200
S 1
1 0.200844 1.00000000
S 1
1 0.100422 1.00000000
P 12
1 71.845693 0.01423900
2 38.318786 0.10317800
3 20.437263 0.18518400
4 10.900182 0.27635700
5 5.813595 0.31813000
6 3.100671 0.21149400
7 1.653738 0.06192600
8 0.882019 0.00582100
9 0.470423 0.00083800
10 0.250899 -0.00004700
11 0.133817 0.00007700
12 0.071371 -0.00001800
P 12
1 71.845693 0.00414500
2 38.318786 0.02880000
3 20.437263 0.05191600
4 10.900182 0.08435600
5 5.813595 0.10330300
6 3.100671 0.05976300
7 1.653738 -0.09852400
8 0.882019 -0.27287100
9 0.470423 -0.34211200
10 0.250899 -0.28931700
11 0.133817 -0.14332900
12 0.071371 -0.03249500
P 1
1 0.205249 1.00000000
P 1
1 0.102624 1.00000000
D 1
1 0.745011 1.00000000
D 1
1 0.372505 1.00000000
CALCIUM
S 13
1 38.909972 0.00094450
2 20.573489 -0.01770900
3 10.878148 0.14349340
4 5.751777 -0.28035140
5 3.041228 -0.28847700
6 1.608037 0.17248640
7 0.850243 0.55290080
8 0.449563 0.46769880
9 0.237704 0.09929150
10 0.125685 0.00665130
11 0.066456 -0.00192570
12 0.035138 0.00096120
13 0.018579 -0.00024390
S 13
1 38.909972 -0.00018310
2 20.573489 0.00425520
3 10.878148 -0.03727720
4 5.751777 0.07704740
5 3.041228 0.07822310
6 1.608037 -0.05175260
7 0.850243 -0.17462310
8 0.449563 -0.25326320
9 0.237704 -0.16061050
10 0.125685 0.12654760
11 0.066456 0.46487670
12 0.035138 0.47840060
13 0.018579 0.15642960
P 12
1 31.519451 -0.00013110
2 15.831494 0.00581110
3 7.951795 -0.04461000
4 3.994003 -0.04239180
5 2.006096 0.18028850
6 1.007616 0.40747440
7 0.506102 0.38646720
8 0.254203 0.15452190
9 0.127681 0.01706770
10 0.064131 0.00315970
11 0.032211 -0.00022470
12 0.016179 0.00016830
P 12
1 31.519451 0.00002060
2 15.831494 -0.00124550
3 7.951795 0.01011140
4 3.994003 0.00894270
5 2.006096 -0.04458680
6 1.007616 -0.09627520
7 0.506102 -0.11300730
8 0.254203 -0.06533320
9 0.127681 0.14680910
10 0.064131 0.44119800
11 0.032211 0.42763180
12 0.016179 0.12519670
D 11
1 28.997930 0.00227830
2 13.712713 0.01197270
3 6.484549 0.02273230
4 3.066452 0.06997740
5 1.450082 0.12588700
6 0.685723 0.17597110
7 0.324269 0.20962750
8 0.153342 0.25661550
9 0.072513 0.28874140
10 0.034291 0.22477940
11 0.016216 0.08294810
S 1
1 1.383790 1.00000000
S 1
1 0.701508 1.00000000
S 1
1 0.066369 1.00000000
S 1
1 0.026432 1.00000000
S 1
1 0.006700 1.00000000
P 1
1 0.563426 1.00000000
P 1
1 0.261483 1.00000000
P 1
1 0.076223 1.00000000
P 1
1 0.027633 1.00000000
P 1
1 0.005400 1.00000000
D 1
1 1.493098 1.00000000
D 1
1 0.050522 1.00000000
D 1
1 0.008800 1.00000000
SCANDIUM
S 13
@ -640,6 +316,20 @@ F 1
1 0.083742 1.00000000
F 1
1 0.280673 1.00000000
S 1
1 0.531583 1.00000000
S 1
1 2.006315 1.00000000
P 1
1 0.608728 1.00000000
P 1
1 2.759507 1.00000000
D 1
1 1.412796 1.00000000
D 1
1 4.010741 1.00000000
F 1
1 1.670187 1.00000000
TITANIUM
S 13
@ -766,6 +456,20 @@ F 1
1 0.146931 1.00000000
F 1
1 0.499717 1.00000000
S 1
1 0.591537 1.00000000
S 1
1 2.205011 1.00000000
P 1
1 0.675360 1.00000000
P 1
1 3.138882 1.00000000
D 1
1 1.759833 1.00000000
D 1
1 5.086016 1.00000000
F 1
1 2.117563 1.00000000
VANADIUM
S 13
@ -892,6 +596,20 @@ F 1
1 0.308388 1.00000000
F 1
1 1.138450 1.00000000
S 1
1 0.736615 1.00000000
S 1
1 2.619861 1.00000000
P 1
1 0.973954 1.00000000
P 1
1 4.004062 1.00000000
D 1
1 0.749306 1.00000000
D 1
1 1.799378 1.00000000
F 1
1 3.352552 1.00000000
CHROMIUM
S 13
@ -1018,6 +736,20 @@ F 1
1 0.311720 1.00000000
F 1
1 1.112997 1.00000000
S 1
1 0.734112 1.00000000
S 1
1 2.811823 1.00000000
P 1
1 0.851456 1.00000000
P 1
1 3.937167 1.00000000
D 1
1 0.845872 1.00000000
D 1
1 2.147155 1.00000000
F 1
1 3.530639 1.00000000
MANGANESE
S 13
@ -1144,6 +876,20 @@ F 1
1 0.373591 1.00000000
F 1
1 1.357898 1.00000000
S 1
1 0.832852 1.00000000
S 1
1 3.133156 1.00000000
P 1
1 1.020743 1.00000000
P 1
1 4.582593 1.00000000
D 1
1 0.985022 1.00000000
D 1
1 2.435684 1.00000000
F 1
1 4.198704 1.00000000
IRON
S 13
@ -1270,6 +1016,20 @@ F 1
1 0.463696 1.00000000
F 1
1 1.696126 1.00000000
S 1
1 0.909741 1.00000000
S 1
1 3.519995 1.00000000
P 1
1 1.151345 1.00000000
P 1
1 5.187368 1.00000000
D 1
1 1.172100 1.00000000
D 1
1 2.828034 1.00000000
F 1
1 5.078925 1.00000000
COBALT
S 13
@ -1396,6 +1156,20 @@ F 1
1 0.557444 1.00000000
F 1
1 2.012568 1.00000000
S 1
1 1.010269 1.00000000
S 1
1 3.893671 1.00000000
P 1
1 1.270490 1.00000000
P 1
1 5.677091 1.00000000
D 1
1 1.291245 1.00000000
D 1
1 3.118104 1.00000000
F 1
1 5.891548 1.00000000
NICKEL
S 13
@ -1522,7 +1296,21 @@ F 1
1 0.650562 1.00000000
F 1
1 2.317543 1.00000000
S 1
1 1.099912 1.00000000
S 1
1 4.266474 1.00000000
P 1
1 1.398024 1.00000000
P 1
1 6.294441 1.00000000
D 1
1 1.406397 1.00000000
D 1
1 3.410393 1.00000000
F 1
1 6.722827 1.00000000
COPPER
S 13
1 104.471138 0.00074100
@ -1648,6 +1436,20 @@ F 1
1 0.771675 1.00000000
F 1
1 2.739578 1.00000000
S 1
1 1.218913 1.00000000
S 1
1 4.750059 1.00000000
P 1
1 1.551117 1.00000000
P 1
1 6.973554 1.00000000
D 1
1 1.873424 1.00000000
D 1
1 4.248371 1.00000000
F 1
1 6.750816 1.00000000
ZINC
S 13
@ -1774,4 +1576,19 @@ F 1
1 0.893402 1.00000000
F 1
1 3.171936 1.00000000
S 1
1 1.375940 1.00000000
S 1
1 5.098898 1.00000000
P 1
1 1.706665 1.00000000
P 1
1 7.892989 1.00000000
D 1
1 2.029918 1.00000000
D 1
1 4.655140 1.00000000
F 1
1 8.867564 1.00000000
$END

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data/basis/aug-cc-pcvqz
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data/basis/aug-cc-pvqz_ecp_ncsu → data/basis/aug-cc-pcvqz_ecp_ccecp
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data/basis/aug-cc-pcvtz
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data/basis/aug-cc-pvtz_ecp_ncsu → data/basis/aug-cc-pcvtz_ecp_ccecp
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data/basis/aug-cc-pv5z
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7602
data/basis/aug-cc-pv5z-pp
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4459
data/basis/aug-cc-pv5z_ecp_ccecp Normal file
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data/basis/aug-cc-pv6z
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727
data/basis/aug-cc-pv_5+d_z
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@ -1,727 +0,0 @@
ALUMINUM
S 16
1 3269000.0000000 0.213962E-05
2 489400.0000000 0.166264E-04
3 111400.0000000 0.875168E-04
4 31560.0000000 0.368990E-03
5 10320.0000000 0.133903E-02
6 3731.0000000 0.435636E-02
7 1456.0000000 0.128955E-01
8 604.1000000 0.348201E-01
9 263.5000000 0.843530E-01
10 119.8000000 0.175907E+00
11 56.3200000 0.292091E+00
12 27.1900000 0.328220E+00
13 13.2600000 0.186927E+00
14 6.0520000 0.310430E-01
15 2.9810000 -0.508922E-03
16 1.4760000 0.148836E-02
S 16
1 3269000.0000000 -0.556026E-06
2 489400.0000000 -0.432303E-05
3 111400.0000000 -0.227413E-04
4 31560.0000000 -0.960116E-04
5 10320.0000000 -0.348376E-03
6 3731.0000000 -0.113836E-02
7 1456.0000000 -0.338744E-02
8 604.1000000 -0.931505E-02
9 263.5000000 -0.233023E-01
10 119.8000000 -0.523486E-01
11 56.3200000 -0.999499E-01
12 27.1900000 -0.150560E+00
13 13.2600000 -0.119121E+00
14 6.0520000 0.108091E+00
15 2.9810000 0.411129E+00
16 1.4760000 0.457214E+00
S 16
1 3269000.0000000 0.128423E-06
2 489400.0000000 0.997514E-06
3 111400.0000000 0.525480E-05
4 31560.0000000 0.221450E-04
5 10320.0000000 0.805464E-04
6 3731.0000000 0.262506E-03
7 1456.0000000 0.784220E-03
8 604.1000000 0.215039E-02
9 263.5000000 0.541974E-02
10 119.8000000 0.121686E-01
11 56.3200000 0.236823E-01
12 27.1900000 0.360937E-01
13 13.2600000 0.303284E-01
14 6.0520000 -0.309034E-01
15 2.9810000 -0.119126E+00
16 1.4760000 -0.211145E+00
S 1
1 0.7334000 1.0000000
S 1
1 0.2447000 1.0000000
S 1
1 0.1088000 1.0000000
S 1
1 0.0467200 1.0000000
S 1
1 0.0177000 1.0000000
P 8
1 1461.0000000 0.208613E-03
2 346.2000000 0.181005E-02
3 112.2000000 0.973433E-02
4 42.5100000 0.378266E-01
5 17.7200000 0.110898E+00
6 7.8520000 0.234295E+00
7 3.5710000 0.345245E+00
8 1.6370000 0.331430E+00
P 8
1 1461.0000000 -0.371947E-04
2 346.2000000 -0.328563E-03
3 112.2000000 -0.174264E-02
4 42.5100000 -0.694828E-02
5 17.7200000 -0.202807E-01
6 7.8520000 -0.448657E-01
7 3.5710000 -0.643278E-01
8 1.6370000 -0.752666E-01
P 1
1 0.7382000 1.0000000
P 1
1 0.2577000 1.0000000
P 1
1 0.0977300 1.0000000
P 1
1 0.0369000 1.0000000
P 1
1 0.0115000 1.0000000
D 1
1 2.6390000 1.0000000
D 1
1 0.5880000 1.0000000
D 1
1 0.3800000 1.0000000
D 1
1 0.1800000 1.0000000
D 1
1 0.0728000 1.0000000
D 1
1 0.0254000 1.0000000
F 1
1 0.1300000 1.0000000
F 1
1 0.2580000 1.0000000
F 1
1 0.5130000 1.0000000
F 1
1 0.0509000 1.0000000
G 1
1 0.2520000 1.0000000
G 1
1 0.5430000 1.0000000
G 1
1 0.1069000 1.0000000
H 1
1 0.4460000 1.0000000
H 1
1 0.2270000 1.0000000
SILICON
S 16
1 3948000.0000000 0.203712E-05
2 591100.0000000 0.158394E-04
3 134500.0000000 0.833590E-04
4 38120.0000000 0.351361E-03
5 12460.0000000 0.127660E-02
6 4504.0000000 0.415191E-02
7 1758.0000000 0.123030E-01
8 729.1000000 0.333102E-01
9 318.0000000 0.809845E-01
10 144.6000000 0.170290E+00
11 67.9700000 0.286879E+00
12 32.8200000 0.330340E+00
13 16.0300000 0.196602E+00
14 7.3960000 0.354535E-01
15 3.6610000 -0.535204E-03
16 1.8230000 0.161465E-02
S 16
1 3948000.0000000 -0.542085E-06
2 591100.0000000 -0.421677E-05
3 134500.0000000 -0.221813E-04
4 38120.0000000 -0.936028E-04
5 12460.0000000 -0.340116E-03
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SULFUR
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ARGON
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835
data/basis/aug-cc-pv_6+d_z
View File

@ -1,835 +0,0 @@
ALUMINUM
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SILICON
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SULFUR
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CHLORINE
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ARGON
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409
data/basis/aug-cc-pv_d+d_z
View File

@ -1,409 +0,0 @@
ALUMINUM
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1 64150.0000000 0.290250E-03
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3 2189.0000000 0.116459E-01
4 620.5000000 0.467377E-01
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3 2189.0000000 0.712442E-03
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6 73.1500000 0.241850E-01
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10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00
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3 19.1400000 0.129149E+00
4 6.8810000 0.320831E+00
5 2.5740000 0.453815E+00
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3 19.1400000 -0.245371E-01
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P 1
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1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01
4 763.4000000 0.436754E-01
5 249.6000000 0.137653E+00
6 90.2800000 0.316644E+00
7 35.2900000 0.418581E+00
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2 74.4200000 0.298811E-01
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4 8.4880000 0.320943E+00
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P 7
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4 8.4880000 -0.694560E-01
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P 1
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S 11
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P 7
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P 1
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P 1
1 0.0343000 1.0000000
D 1
1 2.5060000 1.0000000
D 1
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D 1
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SULFUR
S 11
1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02
4 1071.0000000 0.402975E-01
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S 11
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S 11
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S 1
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P 7
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P 7
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P 1
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P 1
1 0.0399000 1.0000000
D 1
1 2.9940000 1.0000000
D 1
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D 1
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CHLORINE
S 11
1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02
4 1236.0000000 0.393153E-01
5 403.6000000 0.125932E+00
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S 11
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S 11
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S 1
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P 7
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P 1
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P 1
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1 3.6520000 1.0000000
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ARGON
S 11
1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02
4 1408.0000000 0.386283E-01
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S 11
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S 11
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S 1
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P 7
1 453.7000000 0.570555E-02
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P 7
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P 1
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P 1
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D 1
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D 1
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D 1
1 0.2380000 1.0000000

589
data/basis/aug-cc-pv_q+d_z
View File

@ -1,589 +0,0 @@
ALUMINUM
S 13
1 419600.0000000 0.278219E-04
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3 14290.0000000 0.113754E-02
4 4038.0000000 0.479635E-02
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S 13
1 419600.0000000 0.167150E-05
2 62830.0000000 0.129641E-04
3 14290.0000000 0.685101E-04
4 4038.0000000 0.288274E-03
5 1312.0000000 0.105276E-02
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S 1
1 0.2447000 1.0000000
S 1
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S 1
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S 1
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P 8
1 891.3000000 0.491755E-03
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P 8
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2 211.3000000 -0.745823E-03
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P 1
1 0.2972000 1.0000000
P 1
1 0.1100000 1.0000000
P 1
1 0.0398900 1.0000000
P 1
1 0.0121000 1.0000000
D 1
1 1.9700000 1.0000000
D 1
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D 1
1 0.1950000 1.0000000
D 1
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D 1
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F 1
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F 1
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F 1
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G 1
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G 1
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SILICON
S 13
1 513000.0000000 0.260920E-04
2 76820.0000000 0.202905E-03
3 17470.0000000 0.106715E-02
4 4935.0000000 0.450597E-02
5 1602.0000000 0.162359E-01
6 574.1000000 0.508913E-01
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13 1.2500000 0.187625E-02
S 13
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S 13
1 513000.0000000 0.178068E-05
2 76820.0000000 0.138148E-04
3 17470.0000000 0.730005E-04
4 4935.0000000 0.307666E-03
5 1602.0000000 0.112563E-02
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S 1
1 0.3599000 1.0000000
S 1
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S 1
1 0.0706600 1.0000000
S 1
1 0.0275000 1.0000000
P 8
1 1122.0000000 0.448143E-03
2 266.0000000 0.381639E-02
3 85.9200000 0.198105E-01
4 32.3300000 0.727017E-01
5 13.3700000 0.189839E+00
6 5.8000000 0.335672E+00
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8 1.1240000 0.201193E+00
P 8
1 1122.0000000 -0.964883E-04
2 266.0000000 -0.811971E-03
3 85.9200000 -0.430087E-02
4 32.3300000 -0.157502E-01
5 13.3700000 -0.429541E-01
6 5.8000000 -0.752574E-01
7 2.5590000 -0.971446E-01
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P 1
1 0.3988000 1.0000000
P 1
1 0.1533000 1.0000000
P 1
1 0.0572800 1.0000000
P 1
1 0.0200000 1.0000000
D 1
1 2.6450000 1.0000000
D 1
1 0.6080000 1.0000000
D 1
1 0.2720000 1.0000000
D 1
1 0.1130000 1.0000000
D 1
1 0.0414000 1.0000000
F 1
1 0.2120000 1.0000000
F 1
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F 1
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G 1
1 0.4610000 1.0000000
G 1
1 0.2120000 1.0000000
PHOSPHORUS
S 13
1 615200.0000000 0.247450E-04
2 92120.0000000 0.192465E-03
3 20950.0000000 0.101202E-02
4 5920.0000000 0.427261E-02
5 1922.0000000 0.154161E-01
6 688.0000000 0.485976E-01
7 265.0000000 0.130060E+00
8 108.2000000 0.274514E+00
9 46.2200000 0.385402E+00
10 20.2300000 0.255934E+00
11 7.8590000 0.391237E-01
12 3.5470000 -0.368010E-02
13 1.5640000 0.208211E-02
S 13
1 615200.0000000 -0.672205E-05
2 92120.0000000 -0.522311E-04
3 20950.0000000 -0.275361E-03
4 5920.0000000 -0.116307E-02
5 1922.0000000 -0.424281E-02
6 688.0000000 -0.136114E-01
7 265.0000000 -0.385114E-01
8 108.2000000 -0.906643E-01
9 46.2200000 -0.166584E+00
10 20.2300000 -0.161447E+00
11 7.8590000 0.146781E+00
12 3.5470000 0.566682E+00
13 1.5640000 0.416433E+00
S 13
1 615200.0000000 0.184740E-05
2 92120.0000000 0.143380E-04
3 20950.0000000 0.757228E-04
4 5920.0000000 0.319205E-03
5 1922.0000000 0.116851E-02
6 688.0000000 0.374267E-02
7 265.0000000 0.106817E-01
8 108.2000000 0.252657E-01
9 46.2200000 0.479283E-01
10 20.2300000 0.477096E-01
11 7.8590000 -0.466525E-01
12 3.5470000 -0.234968E+00
13 1.5640000 -0.311337E+00
S 1
1 0.4888000 1.0000000
S 1
1 0.2266000 1.0000000
S 1
1 0.0933100 1.0000000
S 1
1 0.0354000 1.0000000
P 8
1 1367.0000000 0.421015E-03
2 324.0000000 0.360985E-02
3 104.6000000 0.189217E-01
4 39.3700000 0.705560E-01
5 16.2600000 0.188157E+00
6 7.0560000 0.338709E+00
7 3.1300000 0.381943E+00
8 1.3940000 0.195261E+00
P 8
1 1367.0000000 -0.100827E-03
2 324.0000000 -0.854499E-03
3 104.6000000 -0.457116E-02
4 39.3700000 -0.170327E-01
5 16.2600000 -0.475204E-01
6 7.0560000 -0.852786E-01
7 3.1300000 -0.109676E+00
8 1.3940000 -0.161181E-01
P 1
1 0.5179000 1.0000000
P 1
1 0.2032000 1.0000000
P 1
1 0.0769800 1.0000000
P 1
1 0.0272000 1.0000000
D 1
1 3.3430000 1.0000000
D 1
1 0.8070000 1.0000000
D 1
1 0.3650000 1.0000000
D 1
1 0.1540000 1.0000000
D 1
1 0.0570000 1.0000000
F 1
1 0.2800000 1.0000000
F 1
1 0.7030000 1.0000000
F 1
1 0.1090000 1.0000000
G 1
1 0.5970000 1.0000000
G 1
1 0.2500000 1.0000000
SULFUR
S 13
1 727800.0000000 0.236025E-04
2 109000.0000000 0.183482E-03
3 24800.0000000 0.964278E-03
4 7014.0000000 0.406537E-02
5 2278.0000000 0.146973E-01
6 814.7000000 0.465081E-01
7 313.4000000 0.125508E+00
8 127.7000000 0.268433E+00
9 54.4800000 0.384809E+00
10 23.8500000 0.265372E+00
11 9.4280000 0.437326E-01
12 4.2900000 -0.378807E-02
13 1.9090000 0.218083E-02
S 13
1 727800.0000000 -0.652179E-05
2 109000.0000000 -0.506631E-04
3 24800.0000000 -0.266833E-03
4 7014.0000000 -0.112601E-02
5 2278.0000000 -0.411186E-02
6 814.7000000 -0.132454E-01
7 313.4000000 -0.377004E-01
8 127.7000000 -0.898554E-01
9 54.4800000 -0.167098E+00
10 23.8500000 -0.169354E+00
11 9.4280000 0.127824E+00
12 4.2900000 0.564862E+00
13 1.9090000 0.431767E+00
S 13
1 727800.0000000 0.189406E-05
2 109000.0000000 0.146948E-04
3 24800.0000000 0.775460E-04
4 7014.0000000 0.326509E-03
5 2278.0000000 0.119686E-02
6 814.7000000 0.384799E-02
7 313.4000000 0.110539E-01
8 127.7000000 0.264645E-01
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10 23.8500000 0.530030E-01
11 9.4280000 -0.425518E-01
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13 1.9090000 -0.333152E+00
S 1
1 0.6270000 1.0000000
S 1
1 0.2873000 1.0000000
S 1
1 0.1172000 1.0000000
S 1
1 0.0428000 1.0000000
P 8
1 1546.0000000 0.441183E-03
2 366.4000000 0.377571E-02
3 118.4000000 0.198360E-01
4 44.5300000 0.742063E-01
5 18.3800000 0.197327E+00
6 7.9650000 0.351851E+00
7 3.5410000 0.378687E+00
8 1.5910000 0.170931E+00
P 8
1 1546.0000000 -0.113110E-03
2 366.4000000 -0.958581E-03
3 118.4000000 -0.513471E-02
4 44.5300000 -0.192641E-01
5 18.3800000 -0.535980E-01
6 7.9650000 -0.960333E-01
7 3.5410000 -0.118183E+00
8 1.5910000 0.923194E-02
P 1
1 0.6205000 1.0000000
P 1
1 0.2420000 1.0000000
P 1
1 0.0901400 1.0000000
P 1
1 0.0317000 1.0000000
D 1
1 4.1590000 1.0000000
D 1
1 1.0190000 1.0000000
D 1
1 0.4640000 1.0000000
D 1
1 0.1940000 1.0000000
D 1
1 0.0722000 1.0000000
F 1
1 0.3350000 1.0000000
F 1
1 0.8690000 1.0000000
F 1
1 0.1400000 1.0000000
G 1
1 0.6830000 1.0000000
G 1
1 0.2970000 1.0000000
CHLORINE
S 13
1 834900.0000000 0.231688E-04
2 125000.0000000 0.180154E-03
3 28430.0000000 0.947782E-03
4 8033.0000000 0.400139E-02
5 2608.0000000 0.144629E-01
6 933.9000000 0.456586E-01
7 360.0000000 0.123248E+00
8 147.0000000 0.264369E+00
9 62.8800000 0.382989E+00
10 27.6000000 0.270934E+00
11 11.0800000 0.471404E-01
12 5.0750000 -0.371766E-02
13 2.2780000 0.219158E-02
S 13
1 834900.0000000 -0.649649E-05
2 125000.0000000 -0.504895E-04
3 28430.0000000 -0.266113E-03
4 8033.0000000 -0.112499E-02
5 2608.0000000 -0.410497E-02
6 933.9000000 -0.131987E-01
7 360.0000000 -0.375342E-01
8 147.0000000 -0.897233E-01
9 62.8800000 -0.167671E+00
10 27.6000000 -0.174763E+00
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CHLORINE
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ARGON
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data/basis/aug-cc-pvqz_sbd
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@ -1,563 +0,0 @@
GALLIUM
S 11
1 183.6812990 0.0000460
2 101.6371440 -0.0002650
3 56.2393070 0.0009720
4 31.1191320 -0.0033350
5 17.2192800 0.0135370
6 9.5280160 -0.0602290
7 5.2721770 0.1745210
8 2.9172760 -0.1409590
9 1.6142290 -0.1325860
10 0.8932080 -0.1725520
11 0.2128450 0.4708480
S 1
1 0.4934650 1.0000000
S 1
1 0.0442640 1.0000000
S 1
1 0.0976160 1.0000000
S 1
1 0.0142880 1.0000000
P 7
1 16.3427320 0.0006170
2 9.0348110 -0.0063630
3 4.9947470 0.0317160
4 2.7612640 -0.0473460
5 1.5265190 -0.0485180
6 0.8439110 -0.0000290
7 0.1428090 0.3992510
P 1
1 0.3257830 1.0000000
P 1
1 0.0274030 1.0000000
P 1
1 0.0628660 1.0000000
P 1
1 0.0086370 1.0000000
D 1
1 0.4333420 1.0000000
D 1
1 0.1885190 1.0000000
D 1
1 0.0820120 1.0000000
D 1
1 0.0290170 1.0000000
F 1
1 0.4912310 1.0000000
F 1
1 0.1774170 1.0000000
F 1
1 0.0633370 1.0000000
G 1
1 0.3969130 1.0000000
G 1
1 0.1689980 1.0000000
GERMANIUM
S 11
1 592.2227540 -0.0000190
2 299.5004840 0.0001000
3 151.4641900 -0.0003130
4 76.5988780 0.0008530
5 38.7377900 -0.0024180
6 19.5905800 0.0087550
7 9.9074010 -0.0432530
8 5.0103970 0.1713900
9 2.5338720 -0.2158420
10 1.2814360 -0.2356390
11 0.3085610 0.4601100
S 1
1 0.5804130 1.0000000
S 1
1 0.0612490 1.0000000
S 1
1 0.1385560 1.0000000
S 1
1 0.0220260 1.0000000
P 7
1 39.8392630 -0.0000910
2 19.8113590 0.0007200
3 9.8518380 -0.0055920
4 4.8991440 0.0369160
5 2.4362580 -0.0945060
6 1.2115080 -0.0406190
7 0.2001130 0.4233010
P 1
1 0.4381410 1.0000000
P 1
1 0.0394470 1.0000000
P 1
1 0.0899340 1.0000000
P 1
1 0.0142970 1.0000000
D 1
1 0.5165310 1.0000000
D 1
1 0.2347290 1.0000000
D 1
1 0.1066690 1.0000000
D 1
1 0.0435390 1.0000000
F 1
1 0.5726360 1.0000000
F 1
1 0.2202010 1.0000000
F 1
1 0.0878230 1.0000000
G 1
1 0.4633960 1.0000000
G 1
1 0.2181000 1.0000000
ARSENIC
S 11
1 496.0746690 0.0000290
2 251.7883940 -0.0000020
3 127.7980900 0.0000320
4 64.8653880 0.0002310
5 32.9231720 -0.0004030
6 16.7105340 0.0027270
7 8.4816230 -0.0190750
8 4.3049450 0.1361090
9 2.1850240 -0.2911950
10 1.1090340 -0.2076360
11 0.1284130 0.4033810
S 1
1 0.2578990 1.0000000
S 1
1 0.0624670 1.0000000
S 1
1 0.5075100 1.0000000
S 1
1 0.0304900 1.0000000
P 7
1 41.4842770 -0.0000540
2 20.4337600 0.0004690
3 10.0649830 -0.0040960
4 4.9576720 0.0352440
5 2.4419830 -0.1155690
6 1.2028380 -0.0371340
7 0.1131620 0.3909370
P 1
1 0.2455840 1.0000000
P 1
1 0.0505590 1.0000000
P 1
1 0.5249080 1.0000000
P 1
1 0.0183930 1.0000000
D 1
1 1.3218810 1.0000000
D 1
1 0.4872570 1.0000000
D 1
1 0.1796070 1.0000000
D 1
1 0.0658230 1.0000000
F 1
1 0.6876290 1.0000000
F 1
1 0.2723920 1.0000000
F 1
1 0.1091440 1.0000000
G 1
1 0.5534560 1.0000000
G 1
1 0.2340840 1.0000000
SELENIUM
S 11
1 522.2066270 0.0000120
2 268.1260450 0.0000290
3 137.6688310 -0.0000860
4 70.6858120 0.0004230
5 36.2935020 -0.0011160
6 18.6348330 0.0049530
7 9.5680210 -0.0318050
8 4.9126830 0.1821030
9 2.5224080 -0.3325320
10 1.2951260 -0.2403320
11 0.0751520 0.0818210
S 1
1 0.3134160 1.0000000
S 1
1 0.6044890 1.0000000
S 1
1 0.1564510 1.0000000
S 1
1 0.0570320 1.0000000
P 7
1 38.7220300 0.0001650
2 18.8022560 0.0001260
3 9.1298120 -0.0001570
4 4.4331630 0.0173710
5 2.1526110 -0.1135640
6 1.0452430 0.0166320
7 0.0539470 0.0868900
P 1
1 0.2546820 1.0000000
P 1
1 0.5326430 1.0000000
P 1
1 0.1191950 1.0000000
P 1
1 0.0380630 1.0000000
D 1
1 1.5318250 1.0000000
D 1
1 0.5677030 1.0000000
D 1
1 0.2103940 1.0000000
D 1
1 0.0792440 1.0000000
F 1
1 0.7744320 1.0000000
F 1
1 0.2975330 1.0000000
F 1
1 0.1277090 1.0000000
G 1
1 0.5828320 1.0000000
G 1
1 0.2694910 1.0000000
BROMINE
S 11
1 762.0066790 0.0000520
2 376.6365900 -0.0000230
3 186.1599440 0.0001490
4 92.0131660 0.0001420
5 45.4792930 0.0001820
6 22.4790230 0.0014490
7 11.1106930 -0.0118330
8 5.4916760 0.1119000
9 2.7143670 -0.2561560
10 1.3416290 -0.4007910
11 0.0901270 0.0897840
S 1
1 0.3988620 1.0000000
S 1
1 0.9528400 1.0000000
S 1
1 0.1919290 1.0000000
S 1
1 0.0708980 1.0000000
P 7
1 77.0646890 0.0000120
2 33.1900760 0.0001780
3 14.2942400 -0.0008620
4 6.1562170 0.0165350
5 2.6513480 -0.1173210
6 1.1418780 -0.0129850
7 0.0641740 0.0906150
P 1
1 0.3131070 1.0000000
P 1
1 0.1442090 1.0000000
P 1
1 0.6656170 1.0000000
P 1
1 0.0469860 1.0000000
D 1
1 0.6420240 1.0000000
D 1
1 0.3557380 1.0000000
D 1
1 0.1971100 1.0000000
D 1
1 0.1230070 1.0000000
F 1
1 0.9173490 1.0000000
F 1
1 0.3599340 1.0000000
F 1
1 0.1821610 1.0000000
G 1
1 0.6655780 1.0000000
G 1
1 0.3196180 1.0000000
INDIUM
S 11
1 260.4103720 0.0000290
2 140.3828170 -0.0000600
3 75.6779970 0.0001780
4 40.7967250 -0.0002890
5 21.9928230 0.0008310
6 11.8559580 -0.0019540
7 6.3913460 0.0082930
8 3.4454660 -0.0518320
9 1.8573920 0.2843780
10 1.0012890 -0.5640840
11 0.2006590 0.4696610
S 1
1 0.5397780 1.0000000
S 1
1 0.0408800 1.0000000
S 1
1 0.0910510 1.0000000
S 1
1 0.0143600 1.0000000
P 7
1 48.6768460 0.0000410
2 22.0983850 -0.0002010
3 10.0322570 0.0008460
4 4.5544590 -0.0048970
5 2.0676400 0.0400620
6 0.9386700 -0.1697800
7 0.1658410 0.3708640
P 1
1 0.4261390 1.0000000
P 1
1 0.0281940 1.0000000
P 1
1 0.0683640 1.0000000
P 1
1 0.0091890 1.0000000
D 1
1 0.6271790 1.0000000
D 1
1 0.2358160 1.0000000
D 1
1 0.0886660 1.0000000
D 1
1 0.0296980 1.0000000
F 1
1 0.3952170 1.0000000
F 1
1 0.1467980 1.0000000
F 1
1 0.0552910 1.0000000
G 1
1 0.3239900 1.0000000
G 1
1 0.1443600 1.0000000
TIN
S 11
1 38.4899420 0.0001220
2 24.2856410 -0.0006380
3 15.3232850 0.0025740
4 9.6683900 -0.0108040
5 6.1003740 0.0552060
6 3.8490960 -0.2612420
7 2.4286290 0.7008960
8 1.5323690 -0.6044690
9 0.9668650 -0.2359100
10 0.6100540 -0.1507990
11 0.1866400 0.5652490
S 1
1 0.3849200 1.0000000
S 1
1 0.0444900 1.0000000
S 1
1 0.0920920 1.0000000
S 1
1 0.0124370 1.0000000
P 7
1 60.2212000 0.0000420
2 27.5393180 -0.0002100
3 12.5938050 0.0009210
4 5.7591810 -0.0056980
5 2.6336890 0.0451000
6 1.2043930 -0.1728060
7 0.2244350 0.3889450
P 1
1 0.5507720 1.0000000
P 1
1 0.0396340 1.0000000
P 1
1 0.0951810 1.0000000
P 1
1 0.0146980 1.0000000
D 1
1 0.2938450 1.0000000
D 1
1 0.1610550 1.0000000
D 1
1 0.0882730 1.0000000
D 1
1 0.0444880 1.0000000
F 1
1 0.4556300 1.0000000
F 1
1 0.1767360 1.0000000
F 1
1 0.0738380 1.0000000
G 1
1 0.3591600 1.0000000
G 1
1 0.1751010 1.0000000
ANTIMONY
S 11
1 134.4073070 -0.0000050
2 78.1665010 0.0001560
3 45.4588520 -0.0006210
4 26.4372480 0.0020130
5 15.3749620 -0.0061710
6 8.9415300 0.0238200
7 5.2000750 -0.1121760
8 3.0241780 0.3682080
9 1.7587540 -0.3713390
10 1.0228290 -0.3157270
11 0.5948410 0.0000160
S 1
1 0.0598450 1.0000000
S 1
1 0.2706150 1.0000000
S 1
1 0.1285220 1.0000000
S 1
1 0.0244390 1.0000000
P 7
1 53.7217630 0.0000530
2 25.4683320 -0.0002790
3 12.0739880 0.0012910
4 5.7240180 -0.0084230
5 2.7136340 0.0629900
6 1.2864750 -0.2177580
7 0.2681730 0.4242890
P 1
1 0.6098900 1.0000000
P 1
1 0.0500490 1.0000000
P 1
1 0.1174810 1.0000000
P 1
1 0.0182360 1.0000000
D 1
1 0.8023570 1.0000000
D 1
1 0.3301090 1.0000000
D 1
1 0.1358150 1.0000000
D 1
1 0.0512360 1.0000000
F 1
1 0.5423170 1.0000000
F 1
1 0.2149260 1.0000000
F 1
1 0.0890460 1.0000000
G 1
1 0.4148900 1.0000000
G 1
1 0.1854140 1.0000000
TELLURIUM
S 12
1 356.2703560 0.0000780
2 200.2259260 -0.0001580
3 112.5280860 0.0004070
4 63.2414120 -0.0005760
5 35.5420260 0.0013890
6 19.9748170 -0.0026460
7 11.2259580 0.0089500
8 6.3090510 -0.0437500
9 3.5457220 0.1842070
10 1.9927150 -0.1940200
11 1.1199170 -0.3627430
12 0.0680180 0.1275080
S 1
1 0.3022750 1.0000000
S 1
1 0.6333530 1.0000000
S 1
1 0.1455260 1.0000000
S 1
1 0.0497320 1.0000000
P 8
1 30.8220740 0.0001610
2 17.3592880 -0.0011280
3 9.7769170 0.0062950
4 5.5064540 -0.0359990
5 3.1012880 0.1493110
6 1.7466750 -0.2489380
7 0.9837440 -0.0648310
8 0.0443650 0.0829350
P 1
1 0.1981350 1.0000000
P 1
1 0.4038890 1.0000000
P 1
1 0.0951630 1.0000000
P 1
1 0.0320360 1.0000000
D 1
1 0.9647710 1.0000000
D 1
1 0.3941280 1.0000000
D 1
1 0.1610090 1.0000000
D 1
1 0.0628290 1.0000000
F 1
1 0.5924370 1.0000000
F 1
1 0.2287610 1.0000000
F 1
1 0.1042840 1.0000000
G 1
1 0.4281190 1.0000000
G 1
1 0.2102630 1.0000000
IODINE
S 11
1 208.3634160 0.0000170
2 117.8734120 0.0000430
3 66.6822490 -0.0002200
4 37.7228610 0.0008860
5 21.3402260 -0.0029400
6 12.0723940 0.0131530
7 6.8294820 -0.0737860
8 3.8635110 0.2725530
9 2.1856300 -0.2496550
10 1.2364340 -0.4287590
11 0.0775970 0.1220050
S 1
1 0.3405190 1.0000000
S 1
1 0.6858370 1.0000000
S 1
1 0.1656200 1.0000000
S 1
1 0.0581080 1.0000000
P 7
1 9.5386090 0.0019140
2 5.9554680 -0.0213810
3 3.7183190 0.0942320
4 2.3215470 -0.0995310
5 1.4494670 -0.1457100
6 0.9049800 -0.0001730
7 0.0496780 0.0744090
P 1
1 0.2183660 1.0000000
P 1
1 0.4373980 1.0000000
P 1
1 0.1059870 1.0000000
P 1
1 0.0376530 1.0000000
D 1
1 1.0796940 1.0000000
D 1
1 0.4488510 1.0000000
D 1
1 0.1865970 1.0000000
D 1
1 0.0747970 1.0000000
F 1
1 0.7012160 1.0000000
F 1
1 0.2728500 1.0000000
F 1
1 0.1507360 1.0000000
G 1
1 0.4798740 1.0000000
G 1
1 0.2442490 1.0000000

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data/basis/aug-cc-pvtz
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data/basis/aug-cc-pvtz-nr
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data/basis/aug-cc-pvtz-pp
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