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56 MATRIX OPERATIONS 389 memory,2,m R = 0.96488518 ANG THETA= 101.90140469 geometry={H1 O,H1,R; H2,O,R,H1,THETA} {hf;wf,10,1} field=0.05 !define field strength {matrop load,h0,h0 !load one-electron hamiltonian load,xx,oper,xx !load second moments load,yy,oper,yy load,zz,oper,zz add,h01,h0,field,zz,-0.5*field,xx,-0.5*field,yy !add second moments to h0 and store in h01 save,h01,1210.1,h0} !save h0 hf !do scf with modified h0 {matrop load,h0,h0 !load h0 load,qmzz,oper,qmzz !load quadrupole moment qmzz add,h01,h0,field,qmzz !add quadrupole moment to h0 (same result as above with second moments) save,h01,1210.1,h0} !save h0 hf !do scf with modified h0 quad,,,field hf !add quadrupole field to h0 !do scf with modified h0 (same result as above with matrop) field,zz,field,xx,-0.5*field,yy,-0.5*field ! (add general field; same result as above) hf !do scf with modified h0 (same result as above with matrop) field,zz,field !same as before with separate field commands field+,xx,-0.5*field field+,yy,-0.5*field hf !do scf with modified h0 (same result as above with matrop) http://www.molpro.net/info/current/examples/matropfield.com 56.25 Exercise: SCF program Write a closed-shell SCF program for H 2 O using MATROP! Hints: First generate a starting orbital guess by finding the eigenvectors of h0. Store the orbitals in a record. Basis and geometry are defined in the usual way before the first call to MATROP. Then use a MOLPRO DO loop and call MATROP for each iteration. Save the current energy in a variable (note that the nuclear energy is stored in variable ENUC). Also, compute the dipole moment in each iteration. At the end of the iteration perform a convergence test on the energy change using the IF command. This must be done outside MATROP just before the ENDDO. At this stage, you can also store the iteration numbers, energies, and dipole moments in arrays, and print these after reaching convergence using TABLE. For the following geometry and basis set geometry={o;h1,o,r;h2,o,r,h1,theta} !Z-matrix geometry input r=1 ang !bond length theta=104 !bond angle basis=vdz !basis set thresh=1.d-8 !convergence threshold
A INSTALLATION GUIDE 390 the result could look as follows: SCF has converged in 24 iterations ITER E DIP 1.0 -68.92227207 2.17407361 2.0 -71.31376891 -5.06209922 3.0 -73.73536433 2.10199751 4.0 -74.64753557 -1.79658706 5.0 -75.41652680 1.43669203 6.0 -75.77903293 0.17616098 7.0 -75.93094231 1.05644998 8.0 -75.98812258 0.63401784 9.0 -76.00939154 0.91637513 10.0 -76.01708679 0.76319435 11.0 -76.01988143 0.86107911 12.0 -76.02088864 0.80513445 13.0 -76.02125263 0.83990621 14.0 -76.02138387 0.81956198 15.0 -76.02143124 0.83202128 16.0 -76.02144833 0.82464809 17.0 -76.02145450 0.82912805 18.0 -76.02145672 0.82646089 19.0 -76.02145752 0.82807428 20.0 -76.02145781 0.82711046 21.0 -76.02145792 0.82769196 22.0 -76.02145796 0.82734386 23.0 -76.02145797 0.82755355 24.0 -76.02145797 0.82742787 It does not converge terribly fast, but it works! A Installation Guide A.1 Obtaining the distribution materials MOLPRO is distributed to licensees on a self-service basis using the world-wide web. Those entitled to the code should obtain it from https://www.molpro.net/download supplying the username and password given to them. The web pages contain both source code and binaries, although not everyone is entitled to source code, and binaries are not available for every platform. Execution of MOLPRO, whether a supplied binary or built from source, requires a valid licence key. Note that the key consists of two components, namely a list of comma-separated key=value pairs, and a password string, and these are separated by ‘&’. In most cases the licence key will be automatically downloaded from the website when building or installing the software. A.2 Installation of pre-built binaries Binaries are given as self-extracting tar archives which are installed by running them on the command line. There are binaries tuned for several architectures. These also support parallel
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MOLPRO Users Manual Version 2010.1
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ii • Møller-Plesset perturbation
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iv 3. Explicitly correlated LMP2-F1
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vi The original reference to uncont
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viii Rangehybrid methods: T. Leinin
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CONTENTS x 4.12 Summary of keywords
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CONTENTS xii 10.4 Geometry Files .
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CONTENTS xiv 16.9.4 Sanity check on
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CONTENTS xvi 19.5.1 Defining the st
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CONTENTS xviii 20.4 Miscellaneous t
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CONTENTS xx 29.6.3 Manually Definin
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CONTENTS xxii 34.1.5 Printing optio
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CONTENTS xxiv 39.10Point group symm
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CONTENTS xxvi 42.2.7 Numerical Hess
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CONTENTS xxviii 53 QM/MM INTERFACES
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CONTENTS xxx A.3.11 Fedora 13 (32-b
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CONTENTS xxxii C.41 THGFL: . . . .
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2 RUNNING MOLPRO 2 of directories o
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2 RUNNING MOLPRO 4 also some parts
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2 RUNNING MOLPRO 6 Note that option
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3 DEFINITION OF MOLPRO INPUT LANGUA
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4 GENERAL PROGRAM STRUCTURE 14 Glob
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4 GENERAL PROGRAM STRUCTURE 16 in d
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4 GENERAL PROGRAM STRUCTURE 18 Tabl
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4 GENERAL PROGRAM STRUCTURE 20 tion
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4 GENERAL PROGRAM STRUCTURE 22 Prog
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4 GENERAL PROGRAM STRUCTURE 24 LCIS
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5 INTRODUCTORY EXAMPLES 26 In the a
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5 INTRODUCTORY EXAMPLES 28 5.7 Proc
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6 PROGRAM CONTROL 30 ***,h2o benchm
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6 PROGRAM CONTROL 32 6.5 Allocating
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6 PROGRAM CONTROL 34 6.7.1 IF state
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6 PROGRAM CONTROL 36 Certain import
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6 PROGRAM CONTROL 38 ZERO ONEINT TW
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6 PROGRAM CONTROL 40 6.13.1 Example
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6 PROGRAM CONTROL 42 Table 5: One-e
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7 FILE HANDLING 44 7.4 DATA The DAT
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8 VARIABLES 46 Numbers: Logicals: S
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8 VARIABLES 48 8.4 System variables
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8 VARIABLES 50 are valid variable d
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8 VARIABLES 52 CM=1.d0/219474.63067
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8 VARIABLES 54 DEL4 ∇ 4 DARWIN Da
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8 VARIABLES 56 CHARGE NELEC SPIN CI
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9 TABLES AND PLOTTING 58 8.11 Readi
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9 TABLES AND PLOTTING 60 plotted; i
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10 MOLECULAR GEOMETRY 62 PLANEXZ z-
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10 MOLECULAR GEOMETRY 64 geometry s
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10 MOLECULAR GEOMETRY 66 ***,H2O ge
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10 MOLECULAR GEOMETRY 68 entries. D
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11 BASIS INPUT 70 resolution in exp
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11 BASIS INPUT 72 • The Binning/C
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11 BASIS INPUT 74 The specification
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11 BASIS INPUT 76 the exponents of
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11 BASIS INPUT 78 ***,h2o geom={o;
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12 EFFECTIVE CORE POTENTIALS 80 is
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13 CORE POLARIZATION POTENTIALS 82
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14 INTEGRATION 84 14.1 Sorted integ
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14 INTEGRATION 86 smaller than this
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14 INTEGRATION 88 THR D3EXT THREST
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14 INTEGRATION 90 THRQ2 LMP2 THRAO
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14 INTEGRATION 92 Table 7: Default
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15 DENSITY FITTING 94 DF-HF,DF_BASI
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15 DENSITY FITTING 96 LOCFIT F12 LO
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16 THE SCF PROGRAM 98 16 THE SCF PR
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16 THE SCF PROGRAM 100 16.1.4 Optio
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16 THE SCF PROGRAM 102 16.3 Saving
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16 THE SCF PROGRAM 104 r1=1.85,r2=1
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16 THE SCF PROGRAM 106 16.9.1 Level
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17 THE DENSITY FUNCTIONAL PROGRAM 1
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18 ORBITAL LOCALIZATION 124 geometr
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18 ORBITAL LOCALIZATION 126 GROUP,3
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18 ORBITAL LOCALIZATION 128 18.9 Op
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19 THE MCSCF PROGRAM MULTI 130 f) c
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19 THE MCSCF PROGRAM MULTI 132 19.3
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19 THE MCSCF PROGRAM MULTI 134 WF,6
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19 THE MCSCF PROGRAM MULTI 138 or C
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19 THE MCSCF PROGRAM MULTI 144 icst
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20 THE CI PROGRAM 148 ***,N2 geomet
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20 THE CI PROGRAM 150 and double ex
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20 THE CI PROGRAM 152 refstat: mxsh
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20 THE CI PROGRAM 154 Default is to
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20 THE CI PROGRAM 156 20.3.8 Restri
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20 THE CI PROGRAM 158 DM and NATORB
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20 THE CI PROGRAM 160 ZERO: THRDLP:
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20 THE CI PROGRAM 162 PAIRS=1: prin
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20 THE CI PROGRAM 164 problem is to
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21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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22 NEVPT2 CALCULATIONS 176 IHINT=0
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23 MØLLER PLESSET PERTURBATION THE
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23 MØLLER PLESSET PERTURBATION THE
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24 THE CLOSED SHELL CCSD PROGRAM 18
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25 EXCITED STATES WITH EQUATION-OF-
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27 THE MRCC PROGRAM OF M. KALLAY (M
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28 SMILES 202 This code is not incl
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29 LOCAL CORRELATION TREATMENTS 204
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30 LOCAL METHODS FOR EXCITED STATES
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30 LOCAL METHODS FOR EXCITED STATES
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31 EXPLICITLY CORRELATED METHODS 22
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32 THE FULL CI PROGRAM 244 32 THE F
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33 SYMMETRY-ADAPTED INTERMOLECULAR
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34 PROPERTIES AND EXPECTATION VALUE
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35 RELATIVISTIC CORRECTIONS 268 •
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36 DIABATIC ORBITALS 270 This proce
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37 NON ADIABATIC COUPLING MATRIX EL
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38 QUASI-DIABATIZATION 274 This cal
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38 QUASI-DIABATIZATION 276 ***,h2s
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38 QUASI-DIABATIZATION 278 ***,h2s
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39 THE VB PROGRAM CASVB 280 39 THE
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39 THE VB PROGRAM CASVB 282 configu
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39 THE VB PROGRAM CASVB 284 be proj
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39 THE VB PROGRAM CASVB 286 The lis
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39 THE VB PROGRAM CASVB 288 This ke
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39 THE VB PROGRAM CASVB 290 to writ
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40 SPIN-ORBIT-COUPLING 292 integral
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40 SPIN-ORBIT-COUPLING 294 40.6.1 P
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40 SPIN-ORBIT-COUPLING 296
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41 ENERGY GRADIENTS 298 41 ENERGY G
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41 ENERGY GRADIENTS 300 state2) and
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41 ENERGY GRADIENTS 302 ZMAT OPT3N
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42 GEOMETRY OPTIMIZATION (OPTG) 304
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43 VIBRATIONAL FREQUENCIES (FREQUEN
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43 VIBRATIONAL FREQUENCIES (FREQUEN
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Page 373 and 374: 45 MINIMIZATION OF FUNCTIONS 340 45
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Page 385 and 386: 47 POTENTIAL ENERGY SURFACES (SURF)
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Page 397 and 398: 49 THE VSCF PROGRAM (VSCF) 364 THER
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Page 403 and 404: 52 THE COSMO MODEL 370 52 THE COSMO
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Page 407 and 408: 54 THE TDHF AND TDKS PROGRAMS 374 o
Page 409 and 410: 55 ORBITAL MERGING 376 MOVE command
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Page 413 and 414: 56 MATRIX OPERATIONS 380 ***,NO mer
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Page 425 and 426: A INSTALLATION GUIDE 392 For IA32 L
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Page 435 and 436: A INSTALLATION GUIDE 402 A.3.12 ope
Page 437 and 438: A INSTALLATION GUIDE 404 A.3.14 Ins
Page 439 and 440: B RECENT CHANGES 406 B.1.4 New basi
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Page 447 and 448: C DENSITY FUNCTIONAL DESCRIPTIONS 4
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C DENSITY FUNCTIONAL DESCRIPTIONS 4
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D LICENSE INFORMATION 456 D.1 BLAS
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D LICENSE INFORMATION 458 D.3 Boost
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INDEX 460 DFTTHRESH, 109 Difference
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INDEX 462 NOGPRINT, 38 NOGRIDSAVE,
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