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# =================================================================================================================================================================
#
# This is a library of molecularly optimised basis functions as described in the paper:
#
# Gaussian basis sets for accurate calculations on molecular systems
# in gas and condensed phases
#
# Joost VandeVondele and Juerg Hutter
# J. Chem. Phys. 127, 114105 (2007)
#
# URL: http://link.aip.org/link/?JCP/127/114105
# DOI: 10.1063/1.2770708
#
# In this work, we have shown that accurate basis sets (e.g. small BSSE, close to the basis set limit)
# but well conditioned (and thus suitable for a wide variety of chemical environments, i.e. gas and condensed phases)
# can be derived by optimising highly contracted family basis sets, including diffuse exponents, on molecular systems.
# Typically, these basis sets outperform split valence basis sets of similar size. For small gas-phase systems (including QMMM)
# or large systems (thousands of atoms) their cost is moderate, whereas the diffuse nature of the basis set increases the computational
# for medium size condensed phase systems.
#
# This file contains the molecularly optimised basis sets for the elements H , C , N , O , F , Si , P , S , Cl
# as discussed in the paper (SZV-MOLOPT-GTH, DZVP-MOLOPT-GTH, TZVP-MOLOPT-GTH, TZV2P-MOLOPT-GTH, TZV2PX-MOLOPT-GTH).
#
# Usage hint : 'NGRIDS 5' (section &MGRID) will deal more efficiently (2x speedup) with the diffuse nature of the basis.
#
# In addition to the basis sets discussed in the paper above, we have generated with the same procedure
# variants of these basis sets using less and thus less diffuse primitives (based on the atomic code being with 1mHt of the basis set limit)
# These are the SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for most of the periodic table
# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slighly affected.
# Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH),
# while for a box with 64 molecules timings are 25 and 111 s respectively.
#
#
# the -qXX documents the valence of the pseudo corresponding to the basis set. Of course, a matching valence in basis and pseudo is required.
#
#
# =================================================================================================================================================================
#
# Basis set format:
#
# Element symbol Name of the basis set Alias names
# nset (repeat the following block of lines nset times)
# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax
# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax
# . . . . .
# . . . . .
# . . . . .
# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax
#
#
# nset : Number of exponent sets
# n : Principle quantum number (only for orbital label printing)
# lmax : Maximum angular momentum quantum number l
# lmin : Minimum angular momentum quantum number l
# nshell(l): Number of shells for angular momentum quantum number l
# a : Exponent
# c : Contraction coefficient
#
H SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q1
1
2 0 0 7 1
11.478000339908 0.024916243200
3.700758562763 0.079825490000
1.446884268432 0.128862675300
0.716814589696 0.379448894600
0.247918564176 0.324552432600
0.066918004004 0.037148121400
0.021708243634 -0.001125195500
H DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q1
1
2 0 1 7 2 1
11.478000339908 0.024916243200 -0.012512421400 0.024510918200
3.700758562763 0.079825490000 -0.056449071100 0.058140794100
1.446884268432 0.128862675300 0.011242684700 0.444709498500
0.716814589696 0.379448894600 -0.418587548300 0.646207973100
0.247918564176 0.324552432600 0.590363216700 0.803385018200
0.066918004004 0.037148121400 0.438703133000 0.892971208700
0.021708243634 -0.001125195500 -0.059693171300 0.120101316500
H TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q1
1
2 0 1 7 3 1
11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200
3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100
1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500
0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100
0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200
0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700
0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500
H TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q1
1
2 0 1 7 3 2
11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600
3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100
1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700
0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400
0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200
0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600
0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600
H TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q1
1
2 0 2 7 3 2 1
11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600 0.013783151600
3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100 0.095244888900
1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700 1.000410191300
0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400 0.169848598800
0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200 0.073559299500
0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600 0.782848013900
0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600 -0.348307160100
C SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q4
1
2 0 1 7 1 1
6.132624767898 -0.105576563700 0.035098108400
2.625196064782 -0.174866621100 0.114197930900
1.045456957247 0.064464981400 0.215908137300
0.478316330874 0.830447035300 0.355929151000
0.178617414302 0.371911373800 0.271541842000
0.075144725465 0.006174464000 0.056256557700
0.030286753006 0.008966477300 0.004998059700
C DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4
1
2 0 2 7 2 2 1
6.132624767898 -0.105576563700 0.024850587600 0.035098108400 -0.056712999000 0.037469425800
2.625196064782 -0.174866621100 0.147440856000 0.114197930900 -0.076743951500 0.071047574800
1.045456957247 0.064464981400 -0.421418379200 0.215908137300 -0.528056757000 0.619330561200
0.478316330874 0.830447035300 0.823051336800 0.355929151000 0.394594045700 0.710730857000
0.178617414302 0.371911373800 0.184880712100 0.271541842000 0.721247475800 0.389148235000
0.075144725465 0.006174464000 -0.742086051600 0.056256557700 0.733902531700 0.346374124100
0.030286753006 0.008966477300 0.083382192000 0.004998059700 0.248172175500 -0.005142430900
C TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q4
1
2 0 2 7 3 3 1
6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800
2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800
1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200
0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000
0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000
0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100
0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900
C TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q4
1
2 0 2 7 3 3 2
6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100
2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200
1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100
0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300
0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300
0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600
0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900
C TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q4
1
2 0 3 7 3 3 2 1
6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100 0.022304679500
2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200 0.026025873000
1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100 0.716854675300
0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300 -0.024992326800
0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300 0.633014106300
0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600 -0.092802773900
0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900 -0.094955683900
N SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q5
1
2 0 1 7 1 1
9.042730397298 -0.057711157700 0.031469526900
3.882224940673 -0.121876730300 0.109126355100
1.512880320070 0.094844857800 0.238123330300
0.586630738140 0.558583487700 0.376105481500
0.222851091943 0.346456981000 0.249727365300
0.084582888713 0.031196738600 0.054673928900
0.039193834928 0.010393976200 -0.000181794900
N DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q5
1
2 0 2 7 2 2 1
9.042730397298 -0.057711157700 0.055618665600 0.031469526900 -0.012643172000 0.017852718900
3.882224940673 -0.121876730300 0.101741751800 0.109126355100 -0.031177059000 0.037932409700
1.512880320070 0.094844857800 -0.036013432800 0.238123330300 -0.094228032000 0.324051472500
0.586630738140 0.558583487700 -0.547764884700 0.376105481500 -0.192405367500 0.888374055100
0.222851091943 0.346456981000 0.606791574500 0.249727365300 0.701455729100 0.188935754200
0.084582888713 0.031196738600 0.493556790200 0.054673928900 0.593951368600 -0.049452863800
0.039193834928 0.010393976200 0.053452379800 -0.000181794900 0.039720774300 -0.019150455700
N TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q5
1
2 0 2 7 3 3 1
9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900
3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700
1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500
0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100
0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200
0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800
0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700
N TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q5
1
2 0 2 7 3 3 2
9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 -0.026814870200
3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 0.018900829300
1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 -0.406110228200
0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 0.202616067000
0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 0.641914827500
0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 -0.754236178400
0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 0.192322748800
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