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<p class="MsoPlainText">Hi Jürg<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">The debug run fails also with<o:p></o:p></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas"><o:p> </o:p></span></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas">&XC_FUNCTIONAL TPSS<o:p></o:p></span></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas">&END XC_FUNCTIONAL<o:p></o:p></span></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas"><o:p> </o:p></span></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas">DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]<o:p></o:p></span></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas">DEBUG| 1 x -0.00000225 -0.00062077 -0.00061852 -99.64<o:p></o:p></span></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas">DEBUG| 1 y -0.00000225 -0.00050477 -0.00050253 -99.55<o:p></o:p></span></p>
<p class="MsoPlainText"><span style="font-size:10.0pt;font-family:Consolas">DEBUG| 1 z 0.01173212 0.01219262 0.00046050 -3.78<o:p></o:p></span></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">Matthias<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">-----Original Message-----<br>
From: cp...@googlegroups.com <...@googlegroups.com> On Behalf Of hut...@chem.uzh.ch<br>
Sent: Donnerstag, 24. September 2020 18:55<br>
To: cp...@googlegroups.com<br>
Subject: RE: [CP2K:13972] CP2K M06-2X water energy lower vs Other program</p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">Hi Matthias<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">thank you. Can I ask you to run the same debug run for M06L and TPSS, two other meta functionals?<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">Juerg<o:p></o:p></p>
<p class="MsoPlainText">--------------------------------------------------------------<o:p></o:p></p>
<p class="MsoPlainText">Juerg Hutter Phone : ++41 44 635 4491<o:p></o:p></p>
<p class="MsoPlainText">Institut für Chemie C FAX : ++41 44 635 6838<o:p></o:p></p>
<p class="MsoPlainText">Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">
<span style="color:windowtext;text-decoration:none">hut...@chem.uzh.ch</span></a><o:p></o:p></p>
<p class="MsoPlainText">Winterthurerstrasse 190<o:p></o:p></p>
<p class="MsoPlainText">CH-8057 Zürich, Switzerland<o:p></o:p></p>
<p class="MsoPlainText">---------------------------------------------------------------<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText"><a href="mailto:-----cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">-----cp...@googlegroups.com</span></a> wrote: -----<o:p></o:p></p>
<p class="MsoPlainText">To: "...@googlegroups.com'" <<a href="mailto:cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">cp...@googlegroups.com</span></a>><o:p></o:p></p>
<p class="MsoPlainText">From: "Krack Matthias (PSI)" <o:p></o:p></p>
<p class="MsoPlainText">Sent by: <a href="mailto:cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">cp...@googlegroups.com</span></a><o:p></o:p></p>
<p class="MsoPlainText">Date: 09/24/2020 06:49PM<o:p></o:p></p>
<p class="MsoPlainText">Subject: RE: [CP2K:13971] CP2K M06-2X water energy lower vs Other program<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Hi Jürg<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Unfortunately, there seems to be more than the 5d/6d difference when using the M06-2X functional. A comparison of the H2O structures relaxed with 6-31G** using BLYP, HF, B3LYP, and M06-2X reveals indeed a much larger difference for
M06-2X:<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> H2O/6-31G**<o:p></o:p></p>
<p class="MsoPlainText"> CCCBDB<o:p></o:p></p>
<p class="MsoPlainText"> CP2K<o:p></o:p></p>
<p class="MsoPlainText"> BLYP <o:p></o:p></p>
<p class="MsoPlainText"> -76.398885<o:p></o:p></p>
<p class="MsoPlainText"> -76.396840<o:p></o:p></p>
<p class="MsoPlainText"> HF <o:p></o:p></p>
<p class="MsoPlainText"> -76.023615<o:p></o:p></p>
<p class="MsoPlainText"> -76.023047<o:p></o:p></p>
<p class="MsoPlainText"> B3LYP <o:p></o:p></p>
<p class="MsoPlainText"> -76.419737<o:p></o:p></p>
<p class="MsoPlainText"> -76.418114<o:p></o:p></p>
<p class="MsoPlainText"> M06-2X <o:p></o:p></p>
<p class="MsoPlainText"> -76.383939<o:p></o:p></p>
<p class="MsoPlainText"> -76.378<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Moreover, the GEO_OPT run with M06-2X shows difference in the OH bonds which indicates wrong forces and indeed a DEBUG run reveals that there exists a problem related to M06-2X using the XC section as suggested:<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]<o:p></o:p></p>
<p class="MsoPlainText">DEBUG| 1 x 0.00000768 -0.00011877 -0.00012645 -106.47<o:p></o:p></p>
<p class="MsoPlainText">DEBUG| 1 y -0.00006753 0.00169850 0.00176603 -103.98<o:p></o:p></p>
<p class="MsoPlainText">DEBUG| 1 z -0.00096067 -0.00096000 0.00000066 0.07<o:p></o:p></p>
<p class="MsoPlainText">application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> *******************************************************************************<o:p></o:p></p>
<p class="MsoPlainText">* ___ *<o:p></o:p></p>
<p class="MsoPlainText">* / \ *<o:p></o:p></p>
<p class="MsoPlainText">* [ABORT] A mismatch between analytical and numerical forces has been *<o:p></o:p></p>
<p class="MsoPlainText">* \___/ detected. Check the implementation of the analytical force *<o:p></o:p></p>
<p class="MsoPlainText">* | calculation *<o:p></o:p></p>
<p class="MsoPlainText">* O/| *<o:p></o:p></p>
<p class="MsoPlainText">* /| | *<o:p></o:p></p>
<p class="MsoPlainText">* / \ cp2k_debug.F:318 *<o:p></o:p></p>
<p class="MsoPlainText">*******************************************************************************<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> A debug run with B3LYP works fine with errors of only 0.01%.<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> So there is either an input error (&XC section with M06-2X) or a bug in CP2K (or libxc).<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Best regards<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Matthias<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> -----Original Message-----<o:p></o:p></p>
<p class="MsoPlainText">From: <a href="mailto:cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">cp...@googlegroups.com</span></a> <<a href="mailto:cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">cp...@googlegroups.com</span></a>>
On Behalf Of <a href="mailto:hut...@chem.uzh.ch"><span style="color:windowtext;text-decoration:none">hut...@chem.uzh.ch</span></a><o:p></o:p></p>
<p class="MsoPlainText">Sent: Donnerstag, 24. September 2020 17:53<o:p></o:p></p>
<p class="MsoPlainText">To: <a href="mailto:cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">cp...@googlegroups.com</span></a><o:p></o:p></p>
<p class="MsoPlainText">Subject: Re: [CP2K:13969] CP2K M06-2X water energy lower vs Other program<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Hi<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> so as I said, the basis sets are different and that makes the results different.<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> JH<o:p></o:p></p>
<p class="MsoPlainText">--------------------------------------------------------------<o:p></o:p></p>
<p class="MsoPlainText">Juerg Hutter Phone : ++41 44 635 4491<o:p></o:p></p>
<p class="MsoPlainText">Institut für Chemie C FAX : ++41 44 635 6838<o:p></o:p></p>
<p class="MsoPlainText">Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">
<span style="color:windowtext;text-decoration:none">hut...@chem.uzh.ch</span></a><o:p></o:p></p>
<p class="MsoPlainText">Winterthurerstrasse 190<o:p></o:p></p>
<p class="MsoPlainText">CH-8057 Zürich, Switzerland<o:p></o:p></p>
<p class="MsoPlainText">---------------------------------------------------------------<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> <a href="mailto:-----cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">-----cp...@googlegroups.com</span></a> wrote: -----<o:p></o:p></p>
<p class="MsoPlainText">To: "cp2k" <<a href="mailto:cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">cp...@googlegroups.com</span></a>><o:p></o:p></p>
<p class="MsoPlainText">From: "<a href="mailto:mdsi...@gmail.com"><span style="color:windowtext;text-decoration:none">mdsi...@gmail.com</span></a>"
<o:p></o:p></p>
<p class="MsoPlainText"> Sent by: <a href="mailto:cp...@googlegroups.com"><span style="color:windowtext;text-decoration:none">cp...@googlegroups.com</span></a><o:p></o:p></p>
<p class="MsoPlainText">Date: 09/24/2020 05:17PM<o:p></o:p></p>
<p class="MsoPlainText">Subject: Re: [CP2K:13969] CP2K M06-2X water energy lower vs Other program<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Hi Prof Hutter,<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Here's from CP2K<o:p></o:p></p>
<p class="MsoPlainText">Total number of - Atomic kinds: 2<o:p></o:p></p>
<p class="MsoPlainText"> - Atoms: 3<o:p></o:p></p>
<p class="MsoPlainText"> - Shell sets: 10<o:p></o:p></p>
<p class="MsoPlainText"> - Shells: 12<o:p></o:p></p>
<p class="MsoPlainText"> - Primitive Cartesian functions: 21<o:p></o:p></p>
<p class="MsoPlainText"> - Cartesian basis functions: 25<o:p></o:p></p>
<p class="MsoPlainText"> - Spherical basis functions: 24<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> This is from Gaussian<o:p></o:p></p>
<p class="MsoPlainText">Standard basis: 6-31G(d,p) (6D, 7F)<o:p></o:p></p>
<p class="MsoPlainText"> 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions<o:p></o:p></p>
<p class="MsoPlainText">On Thursday, September 24, 2020 at 10:27:08 AM UTC-4 jgh wrote:<o:p></o:p></p>
<p class="MsoPlainText">Hi<o:p></o:p></p>
<p class="MsoPlainText">check the number of basis functions. Part or hopefully all of the energy difference is from the (6d) default in Gaussian.
<o:p></o:p></p>
<p class="MsoPlainText"> CP2K uses spherical functions only. <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> regards <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> JH<o:p></o:p></p>
<p class="MsoPlainText">--------------------------------------------------------------
<o:p></o:p></p>
<p class="MsoPlainText"> Juerg Hutter Phone : ++41 44 635 4491
<o:p></o:p></p>
<p class="MsoPlainText"> Institut für Chemie C FAX : ++41 44 635 6838
<o:p></o:p></p>
<p class="MsoPlainText"> Universität Zürich E-mail: <a href="mailto:h...@chem.uzh.ch">
<span style="color:windowtext;text-decoration:none">h...@chem.uzh.ch</span></a>
<o:p></o:p></p>
<p class="MsoPlainText"> Winterthurerstrasse 190<o:p></o:p></p>
<p class="MsoPlainText">CH-8057 Zürich, Switzerland<o:p></o:p></p>
<p class="MsoPlainText">---------------------------------------------------------------
<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> <a href="mailto:-----c...@googlegroups.com"><span style="color:windowtext;text-decoration:none">-----c...@googlegroups.com</span></a> wrote: -----<o:p></o:p></p>
<p class="MsoPlainText">To: "cp2k" <<a href="mailto:c...@googlegroups.com"><span style="color:windowtext;text-decoration:none">c...@googlegroups.com</span></a>><o:p></o:p></p>
<p class="MsoPlainText">From: "<a href="mailto:mdsi...@gmail.com"><span style="color:windowtext;text-decoration:none">mdsi...@gmail.com</span></a>"
<o:p></o:p></p>
<p class="MsoPlainText"> Sent by: <a href="mailto:c...@googlegroups.com"><span style="color:windowtext;text-decoration:none">c...@googlegroups.com</span></a><o:p></o:p></p>
<p class="MsoPlainText">Date: 09/24/2020 04:00PM<o:p></o:p></p>
<p class="MsoPlainText">Subject: [CP2K:13967] CP2K M06-2X water energy lower vs Other program
<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Hello, <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> The water energy at the M06-2X/6-31G** level is quite different when compared to Gaussian and the CCCBDB.
<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Gaussian: -76.3831231205 Ha (#n M062X/6-31G** NoSymm SCF=(XQC, maxconventionalcycles=30) Int=UltraFine SP)
<o:p></o:p></p>
<p class="MsoPlainText"> CCCBDB: -76.383939 Ha (<a href="https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0"><span style="color:windowtext;text-decoration:none">https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0</span></a>)
<o:p></o:p></p>
<p class="MsoPlainText"> CP2K: -76.401243254272231Ha <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Anyone have any ideas on what settings need to be modified or can CP2K match that energy?
<o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> My CP2K input: <o:p></o:p></p>
<p class="MsoPlainText"> ****************************************************************************<o:p></o:p></p>
<p class="MsoPlainText">@SET COORD_FILENAME water.xyz <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &GLOBAL <o:p></o:p></p>
<p class="MsoPlainText"> PROJECT H2O_Eng <o:p></o:p></p>
<p class="MsoPlainText"> RUN_TYPE ENERGY <o:p></o:p></p>
<p class="MsoPlainText"> PRINT_LEVEL LOW<o:p></o:p></p>
<p class="MsoPlainText">&END GLOBAL <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &FORCE_EVAL <o:p></o:p></p>
<p class="MsoPlainText"> METHOD Quickstep <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &DFT <o:p></o:p></p>
<p class="MsoPlainText"> BASIS_SET_FILE_NAME EMSL_BASIS_SETS <o:p>
</o:p></p>
<p class="MsoPlainText"> POTENTIAL_FILE_NAME POTENTIAL <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> CHARGE 0 <o:p></o:p></p>
<p class="MsoPlainText"> MULTIPLICITY 1 <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &QS <o:p></o:p></p>
<p class="MsoPlainText"> METHOD GAPW <o:p></o:p></p>
<p class="MsoPlainText"> EPS_DEFAULT 1.0E-9 <o:p></o:p></p>
<p class="MsoPlainText"> EXTRAPOLATION ASPC <o:p></o:p></p>
<p class="MsoPlainText"> MAP_CONSISTENT <o:p></o:p></p>
<p class="MsoPlainText"> EPSFIT 1.E-4 ! precision to give the extension of a hard gaussian
<o:p></o:p></p>
<p class="MsoPlainText"> EPSISO 1.0E-12 <o:p></o:p></p>
<p class="MsoPlainText"> EPSRHO0 1.E-8 <o:p></o:p></p>
<p class="MsoPlainText"> LMAXN0 4 <o:p></o:p></p>
<p class="MsoPlainText"> LMAXN1 6 <o:p></o:p></p>
<p class="MsoPlainText"> ALPHA0_H 10 ! Exponent for hard compensation charge
<o:p></o:p></p>
<p class="MsoPlainText"> &END QS <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &MGRID <o:p></o:p></p>
<p class="MsoPlainText"> NGRIDS 5 <o:p></o:p></p>
<p class="MsoPlainText"> CUTOFF 600 <o:p></o:p></p>
<p class="MsoPlainText"> REL_CUTOFF 100 <o:p></o:p></p>
<p class="MsoPlainText"> &END MGRID <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &SCF <o:p></o:p></p>
<p class="MsoPlainText"> MAX_SCF 50 <o:p></o:p></p>
<p class="MsoPlainText"> SCF_GUESS ATOMIC <o:p></o:p></p>
<p class="MsoPlainText"> EPS_SCF 1E-8 <o:p></o:p></p>
<p class="MsoPlainText"> &END SCF <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &POISSON <o:p></o:p></p>
<p class="MsoPlainText"> PERIODIC NONE <o:p></o:p></p>
<p class="MsoPlainText"> POISSON_SOLVER WAVELET <o:p></o:p></p>
<p class="MsoPlainText"> &END POISSON <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &XC <o:p></o:p></p>
<p class="MsoPlainText"> &XC_GRID <o:p></o:p></p>
<p class="MsoPlainText"> XC_DERIV NN10_SMOOTH <o:p>
</o:p></p>
<p class="MsoPlainText"> XC_SMOOTH_RHO NN10 <o:p>
</o:p></p>
<p class="MsoPlainText"> &END XC_GRID <o:p></o:p></p>
<p class="MsoPlainText"> &XC_FUNCTIONAL <o:p></o:p></p>
<p class="MsoPlainText"> &LIBXC <o:p></o:p></p>
<p class="MsoPlainText"> FUNCTIONAL MGGA_C_M06_2X
<o:p></o:p></p>
<p class="MsoPlainText"> &END LIBXC <o:p></o:p></p>
<p class="MsoPlainText"> &LIBXC <o:p></o:p></p>
<p class="MsoPlainText"> FUNCTIONAL HYB_MGGA_X_M06_2X
<o:p></o:p></p>
<p class="MsoPlainText"> &END LIBXC <o:p></o:p></p>
<p class="MsoPlainText"> &END XC_FUNCTIONAL <o:p></o:p></p>
<p class="MsoPlainText"> &HF <o:p></o:p></p>
<p class="MsoPlainText"> FRACTION 0.54 <o:p></o:p></p>
<p class="MsoPlainText"> &SCREENING <o:p></o:p></p>
<p class="MsoPlainText"> EPS_SCHWARZ 1.0E-10
<o:p></o:p></p>
<p class="MsoPlainText"> &END SCREENING <o:p></o:p></p>
<p class="MsoPlainText"> &MEMORY <o:p></o:p></p>
<p class="MsoPlainText"> MAX_MEMORY 1000
<o:p></o:p></p>
<p class="MsoPlainText"> EPS_STORAGE_SCALING 0.1
<o:p></o:p></p>
<p class="MsoPlainText"> &END MEMORY <o:p></o:p></p>
<p class="MsoPlainText"> &INTERACTION_POTENTIAL <o:p>
</o:p></p>
<p class="MsoPlainText"> POTENTIAL_TYPE COULOMB
<o:p></o:p></p>
<p class="MsoPlainText"> &END INTERACTION_POTENTIAL
<o:p></o:p></p>
<p class="MsoPlainText"> &END HF <o:p></o:p></p>
<p class="MsoPlainText"> &END XC <o:p></o:p></p>
<p class="MsoPlainText"> &END DFT <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &SUBSYS <o:p></o:p></p>
<p class="MsoPlainText"> &CELL <o:p></o:p></p>
<p class="MsoPlainText"> ABC 10.0 10.0 10.0 <o:p></o:p></p>
<p class="MsoPlainText"> ALPHA_BETA_GAMMA 90.000 90.000 90.000
<o:p></o:p></p>
<p class="MsoPlainText"> PERIODIC NONE <o:p></o:p></p>
<p class="MsoPlainText"> &END CELL <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &TOPOLOGY <o:p></o:p></p>
<p class="MsoPlainText"> COORD_FILE_FORMAT XYZ <o:p></o:p></p>
<p class="MsoPlainText"> COORD_FILE_NAME ${COORD_FILENAME}
<o:p></o:p></p>
<p class="MsoPlainText"> &CENTER_COORDINATES <o:p></o:p></p>
<p class="MsoPlainText"> &END CENTER_COORDINATES <o:p></o:p></p>
<p class="MsoPlainText"> &END TOPOLOGY <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &KIND H <o:p></o:p></p>
<p class="MsoPlainText"> ELEMENT H <o:p></o:p></p>
<p class="MsoPlainText"> BASIS_SET 6-31Gxx <o:p></o:p></p>
<p class="MsoPlainText"> POTENTIAL ALL <o:p></o:p></p>
<p class="MsoPlainText"> LEBEDEV_GRID 80 <o:p></o:p></p>
<p class="MsoPlainText"> RADIAL_GRID 200 <o:p></o:p></p>
<p class="MsoPlainText"> &END KIND <o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> &KIND O <o:p></o:p></p>
<p class="MsoPlainText"> ELEMENT O <o:p></o:p></p>
<p class="MsoPlainText"> BASIS_SET 6-31Gxx <o:p></o:p></p>
<p class="MsoPlainText"> POTENTIAL ALL <o:p></o:p></p>
<p class="MsoPlainText"> LEBEDEV_GRID 80 <o:p></o:p></p>
<p class="MsoPlainText"> RADIAL_GRID 200 <o:p></o:p></p>
<p class="MsoPlainText"> &END KIND <o:p></o:p></p>
<p class="MsoPlainText"> &END SUBSYS<o:p></o:p></p>
<p class="MsoPlainText">&END FORCE_EVAL <o:p></o:p></p>
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