Merge pull request #153 from QuantumPackage/dev

Merge dev on master

.gitmodules

@@ -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

.travis.yml

@@ -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 

AUTHORS

@@ -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

GITHUB.md

@@ -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.
 

INSTALL.rst

@@ -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
+
+
+

RELEASE_NOTES.org

@@ -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
+      
+
+
+    

TODO

@@ -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

bin/qp_basis

@@ -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)
+
+

bin/qp_convert_output_to_ezfio

@@ -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).""")
 

bin/qp_name

@@ -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)
 
 
 

bin/qp_plugins

@@ -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)

bin/qp_reset

@@ -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

bin/qp_set_frozen_core

@@ -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:

bin/qp_set_frozen_large_core

@@ -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:

bin/qp_test

@@ -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:

config/gfortran.cfg

@@ -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
 #################

config/gfortran_debug.cfg

@@ -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
 #################

config/ifort_avx.cfg

@@ -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
 #################

config/ifort_avx_mpi.cfg

@@ -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

config/ifort_debug.cfg

@@ -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

config/ifort_mpi.cfg

@@ -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

config/ifort_rome.cfg

@@ -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
 #################

config/ifort_xHost.cfg

@@ -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
+

config/travis.cfg

@@ -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
 

configure

@@ -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
-    
+
 
 

data/basis/00_README.rst

@@ -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.

data/basis/2zapa-nr

@@ -0,0 +1,694 @@
+!----------------------------------------------------------------------
+! 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
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+ARGON
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+D   1
+1         0.7211428877E+00       0.1000000000E+01
+$END
+
+
+

data/basis/2zapa-nr-cv

@@ -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
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+4         0.1218710000E+00       0.5008373120E+00
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+
+HELIUM
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+3         0.3317613389E+01       0.2207809160E+00
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+
+LITHIUM
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+5         0.1059143000E+01       0.4901731100E+00
+6         0.3155200000E+00       0.1090884707E+00
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+
+BERYLLIUM
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+
+BORON
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+
+CARBON
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+
+NITROGEN
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+2         0.9340025700E+03       0.8677456551E-02
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+
+OXYGEN
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+
+FLUORINE
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+
+NEON
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+
+SODIUM
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+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

data/basis/3-21++g

@@ -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
-
-

data/basis/3-21++g_star

@@ -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
-
-

data/basis/3-21g_star

@@ -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
-
-

data/basis/3-21gsp

@@ -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
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-  1      3.2298061              1.0000000
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-  1      3.2298061              1.0000000
-
-CHLORINE
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-  1  14500.35608106             0.02344138       
-  2   2176.80649430             0.17792925       
-  3    488.98549689             0.86335580       
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-  2     39.2194217              0.5631736
-  3     11.8894499              0.0636309
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-  3     11.8894499              0.7986268
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-  1      3.7221385              1.0000000
-
-ARGON
-S   3
-  1  16573.92190582             0.02334667       
-  2   2487.85495144             0.17728956       
-  3    558.59858877             0.86391334       
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-  1    149.6098098              0.4474468
-  2     44.6949256              0.5662798
-  3     13.6070650              0.0667210
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-  2     44.6949256              0.2494461
-  3     13.6070650              0.7988248
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-  1      1.0080542              0.2633373
-  2      0.2877699              0.7855456
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-  1      1.0080542              0.4261746
-  2      0.2877699              0.6751394
-S   1
-  1      4.3095468              1.0000000
-P   1
-  1      4.3095468              1.0000000
-
-

data/basis/3zapa-nr

@@ -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
+
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+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

data/basis/4-22gsp

@@ -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
-
-

data/basis/4-31g

@@ -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

data/basis/6-311g_2df_2pd

@@ -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

data/basis/6-31g-Blaudeau

@@ -1,75 +0,0 @@
-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
-
-

data/basis/6-31g_star-Blaudeau

@@ -1,79 +0,0 @@
-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
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data/basis/aug-cc-pcv_t+d_z

@@ -1,491 +0,0 @@
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data/basis/aug-cc-pcvdz_ecp_ccecp

@@ -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

data/basis/aug-cc-pv_5+d_z

@@ -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     
-  6   4504.0000000             -0.111061E-02     
-  7   1758.0000000             -0.330878E-02     
-  8    729.1000000             -0.911602E-02     
-  9    318.0000000             -0.228790E-01     
- 10    144.6000000             -0.517119E-01     
- 11     67.9700000             -0.999091E-01     
- 12     32.8200000             -0.152747E+00     
- 13     16.0300000             -0.127508E+00     
- 14      7.3960000              0.946963E-01     
- 15      3.6610000              0.414036E+00     
- 16      1.8230000              0.467934E+00     
-S   16
-  1 3948000.0000000             0.138907E-06     
-  2 591100.0000000              0.107953E-05     
-  3 134500.0000000              0.568628E-05     
-  4  38120.0000000              0.239537E-04     
-  5  12460.0000000              0.872409E-04     
-  6   4504.0000000              0.284163E-03     
-  7   1758.0000000              0.849840E-03     
-  8    729.1000000              0.233527E-02     
-  9    318.0000000              0.590466E-02     
- 10    144.6000000              0.133461E-01     
- 11     67.9700000              0.262889E-01     
- 12     32.8200000              0.407426E-01     
- 13     16.0300000              0.361476E-01     
- 14      7.3960000             -0.303923E-01     
- 15      3.6610000             -0.135961E+00     
- 16      1.8230000             -0.250144E+00     
-S   1
-  1      0.9147000              1.0000000        
-S   1
-  1      0.3393000              1.0000000        
-S   1
-  1      0.1500000              1.0000000        
-S   1
-  1      0.0643800              1.0000000        
-S   1
-  1      0.0260000              1.0000000        
-P   8
-  1   1780.0000000              0.201206E-03     
-  2    421.8000000              0.174937E-02     
-  3    136.7000000              0.948141E-02     
-  4     51.8100000              0.372313E-01     
-  5     21.6000000              0.110763E+00     
-  6      9.5630000              0.237933E+00     
-  7      4.3500000              0.353691E+00     
-  8      2.0060000              0.328839E+00     
-P   8
-  1   1780.0000000             -0.427152E-04     
-  2    421.8000000             -0.377039E-03     
-  3    136.7000000             -0.202240E-02     
-  4     51.8100000             -0.812833E-02     
-  5     21.6000000             -0.242272E-01     
-  6      9.5630000             -0.543825E-01     
-  7      4.3500000             -0.799051E-01     
-  8      2.0060000             -0.888958E-01     
-P   1
-  1      0.9205000              1.0000000        
-P   1
-  1      0.3500000              1.0000000        
-P   1
-  1      0.1381000              1.0000000        
-P   1
-  1      0.0533800              1.0000000        
-P   1
-  1      0.0192000              1.0000000        
-D   1
-  1      3.7380000              1.0000000        
-D   1
-  1      0.8930000              1.0000000        
-D   1
-  1      0.5330000              1.0000000        
-D   1
-  1      0.2580000              1.0000000        
-D   1
-  1      0.1050000              1.0000000        
-D   1
-  1      0.0390000              1.0000000        
-F   1
-  1      0.1690000              1.0000000        
-F   1
-  1      0.3410000              1.0000000        
-F   1
-  1      0.6880000              1.0000000        
-F   1
-  1      0.0735000              1.0000000        
-G   1
-  1      0.3200000              1.0000000        
-G   1
-  1      0.7050000              1.0000000        
-G   1
-  1      0.1510000              1.0000000        
-H   1
-  1      0.5830000              1.0000000        
-H   1
-  1      0.3230000              1.0000000
-
-PHOSPHORUS
-S   16
-  1 4666000.0000000             0.196759E-05     
-  2 698600.0000000              0.152963E-04     
-  3 159000.0000000              0.804826E-04     
-  4  45040.0000000              0.339737E-03     
-  5  14720.0000000              0.123291E-02     
-  6   5323.0000000              0.401345E-02     
-  7   2076.0000000              0.119124E-01     
-  8    861.1000000              0.322511E-01     
-  9    375.7000000              0.786643E-01     
- 10    170.8000000              0.166458E+00     
- 11     80.2900000              0.283039E+00     
- 12     38.7700000              0.331942E+00     
- 13     18.9300000              0.203352E+00     
- 14      8.7960000              0.383183E-01     
- 15      4.3580000             -0.384720E-03     
- 16      2.1740000              0.158744E-02     
-S   16
-  1 4666000.0000000            -0.534153E-06     
-  2 698600.0000000             -0.415422E-05     
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data/basis/aug-cc-pv_6+d_z

@@ -1,835 +0,0 @@
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-

data/basis/aug-cc-pv_d+d_z

@@ -1,409 +0,0 @@
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data/basis/aug-cc-pv_q+d_z

@@ -1,589 +0,0 @@
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-

data/basis/aug-cc-pv_t+d_z

@@ -1,505 +0,0 @@
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-  1      4.6100000              1.0000000        
-D   1
-  1      1.0110000              1.0000000        
-D   1
-  1      0.3390000              1.0000000        
-D   1
-  1      0.1300000              1.0000000        
-F   1
-  1      0.7060000              1.0000000        
-F   1
-  1      0.3120000              1.0000000
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-ARGON
-S   13
-  1 545000.0000000              0.455828E-04     
-  2  81640.0000000              0.354108E-03     
-  3  18580.0000000              0.185797E-02     
-  4   5261.0000000              0.776851E-02     
-  5   1717.0000000              0.274232E-01     
-  6    619.9000000              0.823836E-01     
-  7    241.6000000              0.201230E+00     
-  8     99.7900000              0.356781E+00     
-  9     43.1500000              0.349563E+00     
- 10     19.1400000              0.118266E+00     
- 11      7.4880000              0.560190E-02     
- 12      3.2050000              0.483473E-03     
- 13      0.5204000              0.292025E-04     
-S   13
-  1 545000.0000000             -0.129551E-04     
-  2  81640.0000000             -0.100428E-03     
-  3  18580.0000000             -0.529583E-03     
-  4   5261.0000000             -0.221396E-02     
-  5   1717.0000000             -0.796845E-02     
-  6    619.9000000             -0.245803E-01     
-  7    241.6000000             -0.657798E-01     
-  8     99.7900000             -0.137942E+00     
-  9     43.1500000             -0.201630E+00     
- 10     19.1400000             -0.412834E-01     
- 11      7.4880000              0.484680E+00     
- 12      3.2050000              0.579224E+00     
- 13      0.5204000             -0.727553E-02     
-S   13
-  1 545000.0000000              0.404990E-05     
-  2  81640.0000000              0.313691E-04     
-  3  18580.0000000              0.165646E-03     
-  4   5261.0000000              0.691662E-03     
-  5   1717.0000000              0.249790E-02     
-  6    619.9000000              0.771074E-02     
-  7    241.6000000              0.208714E-01     
-  8     99.7900000              0.443965E-01     
-  9     43.1500000              0.680224E-01     
- 10     19.1400000              0.141350E-01     
- 11      7.4880000             -0.207489E+00     
- 12      3.2050000             -0.425045E+00     
- 13      0.5204000              0.733627E+00     
-S   1
-  1      1.1960000              1.0000000        
-S   1
-  1      0.1954000              1.0000000        
-S   1
-  1      0.0685000              1.0000000        
-P   7
-  1    761.8000000              0.236976E-02     
-  2    180.2000000              0.190199E-01     
-  3     57.5000000              0.880807E-01     
-  4     21.2400000              0.256377E+00     
-  5      8.3880000              0.438711E+00     
-  6      3.4160000              0.347569E+00     
-  7      0.4523000             -0.523882E-02     
-P   7
-  1    761.8000000             -0.667211E-03     
-  2    180.2000000             -0.532717E-02     
-  3     57.5000000             -0.255494E-01     
-  4     21.2400000             -0.757197E-01     
-  5      8.3880000             -0.141133E+00     
-  6      3.4160000             -0.932768E-01     
-  7      0.4523000              0.562450E+00     
-P   1
-  1      1.2060000              1.0000000        
-P   1
-  1      0.1545000              1.0000000        
-P   1
-  1      0.0487000              1.0000000        
-D   1
-  1      5.5510000              1.0000000        
-D   1
-  1      1.2350000              1.0000000        
-D   1
-  1      0.4120000              1.0000000        
-D   1
-  1      0.1550000              1.0000000        
-F   1
-  1      0.8900000              1.0000000        
-F   1
-  1      0.4060000              1.0000000
-
-

data/basis/aug-cc-pvqz_sbd

@@ -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
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-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
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-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
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-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
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-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
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-D   1
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-D   1
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-F   1
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-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
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-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
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-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
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-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
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-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
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-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
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-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
-
-