ACES II User manual version 2.7.0 (PDF) - Quantum Theory Project

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6.10.12 OUT.000, DUMP.000, 1ELGRAD.000 . . . . . . . . . . . . . . . . . . . 257 File Formats 267.1 ZMAT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 267.1.1 File anatomy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 267.1.2 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 277.1.3 File directives . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 287.1.4 Molecular orientation . . . . . . . . . . . . . . . . . . . . . . . . . . . 297.1.5 Dummy and ghost atoms . . . . . . . . . . . . . . . . . . . . . . . . . 307.1.6 Cartesian coordinates . . . . . . . . . . . . . . . . . . . . . . . . . . . 307.1.7 Internal coordinates . . . . . . . . . . . . . . . . . . . . . . . . . . . . 317.1.8 Z matrix analyzer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 337.1.9 *<strong>ACES</strong>2 namelist . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 347.1.10 Line-item basis/ECP definitions . . . . . . . . . . . . . . . . . . . . . 377.2 GENBAS/ZMAT.BAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 377.3 ECPDATA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 397.4 GUESS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 408 Keywords 428.1 *<strong>ACES</strong>2 namelist . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 428.1.1 System: general . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 438.1.2 System: molecular control . . . . . . . . . . . . . . . . . . . . . . . . 448.1.3 System: debug . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 458.1.4 I/O subsystem . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 458.1.5 Chemical system . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468.1.6 Basis set . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 468.1.7 Integrals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 478.1.8 Reference . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 488.1.9 SCF: general . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 498.1.10 SCF: orbital control . . . . . . . . . . . . . . . . . . . . . . . . . . . 498.1.11 SCF: iteration control . . . . . . . . . . . . . . . . . . . . . . . . . . 518.1.12 SCF reference adjustments . . . . . . . . . . . . . . . . . . . . . . . . 528.1.13 Post-SCF file options . . . . . . . . . . . . . . . . . . . . . . . . . . . 558.1.14 Post-SCF calculations . . . . . . . . . . . . . . . . . . . . . . . . . . 578.1.15 Excited states: general . . . . . . . . . . . . . . . . . . . . . . . . . . 588.1.16 Excited states: properties . . . . . . . . . . . . . . . . . . . . . . . . 598.1.17 Excited states: affinities . . . . . . . . . . . . . . . . . . . . . . . . . 608.1.18 Excited states: electronic (absorption) . . . . . . . . . . . . . . . . . 613
8.1.19 Excited states: ionizations . . . . . . . . . . . . . . . . . . . . . . . . 628.1.20 Excited states: gradients . . . . . . . . . . . . . . . . . . . . . . . . . 638.1.21 Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 648.1.22 Geometry optimization: general . . . . . . . . . . . . . . . . . . . . . 668.1.23 Geometry optimization: stepping algorithm . . . . . . . . . . . . . . 668.1.24 Geometry optimization: iteration control . . . . . . . . . . . . . . . . 678.1.25 Geometry optimization: integral derivatives . . . . . . . . . . . . . . 688.1.26 Frequencies and other 2 nd -order properties . . . . . . . . . . . . . . . 688.1.27 Finite displacements . . . . . . . . . . . . . . . . . . . . . . . . . . . 688.1.28 External interfaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . 699 Examples 709.1 Single-point calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 709.1.1 RHF CCSD(T) energy . . . . . . . . . . . . . . . . . . . . . . . . . . 709.1.2 UHF CCSD(T) energy . . . . . . . . . . . . . . . . . . . . . . . . . . 709.1.3 ROHF CCSD(T) energy . . . . . . . . . . . . . . . . . . . . . . . . . 719.1.4 QRHF CCSD(T) energy . . . . . . . . . . . . . . . . . . . . . . . . . 719.1.5 Effective core potentials . . . . . . . . . . . . . . . . . . . . . . . . . 729.1.6 Initial guessing with OLDMOS . . . . . . . . . . . . . . . . . . . . . . . 729.1.7 Initial guessing with OLDAOMOS . . . . . . . . . . . . . . . . . . . . . . 739.1.8 Improving SCF convergence . . . . . . . . . . . . . . . . . . . . . . . 749.1.9 Hartree-Fock stability analysis . . . . . . . . . . . . . . . . . . . . . . 759.1.10 Time-dependent Hartree-Fock . . . . . . . . . . . . . . . . . . . . . . 779.1.11 EOM-CCSD excitation energy . . . . . . . . . . . . . . . . . . . . . . 799.1.12 EOM-CCSD electron attachment energy . . . . . . . . . . . . . . . . 799.1.13 NMR chemical shifts . . . . . . . . . . . . . . . . . . . . . . . . . . . 819.2 Geometry optimizations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 859.2.1 Full optimization of internal coordinates . . . . . . . . . . . . . . . . 859.2.2 Partial optimization of internal coordinates . . . . . . . . . . . . . . . 859.2.3 Full optimization of Cartesian coordinates . . . . . . . . . . . . . . . 869.2.4 Transition state search . . . . . . . . . . . . . . . . . . . . . . . . . . 879.2.5 Restarting an optimization (or frequency) calculation . . . . . . . . . 879.2.6 Initializing the Hessian with FCMINT in a geometry search . . . . . . . 889.3 Frequency calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 899.3.1 Numerical frequencies from analytical gradients . . . . . . . . . . . . 899.3.2 Numerical frequencies from energies . . . . . . . . . . . . . . . . . . . 909.3.3 Isotopic shift . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 904
Page 1 and 2: ACES II Release 2.5.0User ManualDRA
Page 3: 5.24 cphf . . . . . . . . . . . . .
Page 7 and 8: A.3.4 *EA EOM, *EA CI, *DEA EOM, *D
Page 9 and 10: • Equation-of-motion CCSD calcula
Page 11 and 12: 3 IntroductionACES II is a set of p
Page 13 and 14: Single point energy calculations:
Page 15 and 16: 4 Quickstart GuideAt the bare minim
Page 17 and 18: 5.5 vmol2jaxvmol2ja creates most of
Page 19 and 20: 5.20 propsxprops computes all of th
Page 21 and 22: For example, a user might be nursin
Page 23 and 24: 6 File Structure6.1 ZMATZMAT is the
Page 25 and 26: 6.10.4 OPTARC/OPTARCBKThe iteration
Page 27 and 28: 7 File Formats7.1 ZMAT7.1.1 File an
Page 29 and 30: Line 1 RHF MBPT(2) property calc of
Page 31 and 32: For groups with ambiguities (D 2 ,
Page 33 and 34: the Z matrix. Positions 3 ∗ I −
Page 35 and 36: For example, in a regular hexagonal
Page 37 and 38: and 31 from the correlated calculat
Page 39 and 40: Line Fortran format Description1 A8
Page 41 and 42: hash symbol (#) in the next line to
Page 43 and 44: 8 Keywords8.1 *ACES2 namelistThe us
Page 45 and 46: Controls the creation, updating, an
Page 47 and 48: This keyword can be used to reduce
Page 49 and 50: DIRECT = (switch) OFFControls wheth
Page 51 and 52: =MOREAD → JOBARC file=CORE → co
Page 53 and 54: SCF EXPORDER (previously RPP ORDER)
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[NOTE: Gradients and property calcu
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SAVE INTS = (switch) OFFControls de
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Sets how often the largest T amplit
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8.1.17 Excited states: affinitiesEA
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ESTATE SYM=3-1-0-2 specifies that 6
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8.1.21 PropertiesPROPS = (handle) O
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8.1.22 Geometry optimization: gener
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8.1.25 Geometry optimization: integ
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9 Examples9.1 Single-point calculat
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9.1.5 Effective core potentialsCRF6
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OLDAOMOS and transformed to the cur
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framework. Any other result means t
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• IOPU controls U matrix printing
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adding an electron.The keywords suc
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calculation of chemical shifts can
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198.890 (tzp/dz), and 197.191 (tzp/
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H 5 RHX* 2 A 1 TM6H 6 RHX* 2 A 1 T1
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This example reinforces the default
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X 1 RN 2 R 1 TDAN 2 R 1 TDA 3 TN 2
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10 Parallelization10.1 OverviewACES
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10.2.2 Shared scratch directoriesIf
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10.3 Examples10.3.1 Parallel finite
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alias xj=’xjoda -rank $rank -proc
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11 Troubleshooting11.1 Common mista
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12 ReferencesOf the many methods cu
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• J.D. Watts and R.J. Bartlett, J
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12.4 Analytical second derivatives
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• M.S.Gordon, J.S.Binkley, J.A.Po
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Polarization exponents from correla
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A.2 Kohn-Sham DFT namelistsA.2.1*VS
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A.3 mrcc namelistsA.3.1A.3.2A.3.3A.
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exponents are: H, He (0.75); Li (0.
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svp,dzp,tzp,tzplarge,qz2p,... These
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Table 1: The number of contracted A
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CQueue ScriptsWhile nothing prevent
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Index*ACES2ABCDFULL, 56ABCDTYPE, 55
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TAMP SUM, 57TDHF, 64TRANS INV, 68TR
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