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

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5.12 intprcxintprc sorts the two-electron integrals into five basic types: OOOO, OOOV, OOVV,OVVV, and VVVV, in which O and V stand for occupied and virtual orbitals, respectively.It also calculates the MBPT(2) energy.5.13 vcc, vcc5t, and vcc5qThese programs calculate the CC energy by solving the T amplitude equations andcalculating all non-iterative contributions. xvcc also calculates finite-order perturbationtheory energies by manipulating the CC iteration logic.5.14 mrccThe xmrcc program uses a different programming environment than the rest of ACES II.This program implements many EOM-related excited-state theories like IP-EOM, DIP-EOM,STEOM, etc.5.15 fnoxfno rotates the orbitals of the reference wavefunction to frozen natural orbitals for thecorrelation corrections.5.16 lambdaxlambda solves the Λ equations to determine the response of the CC amplitudes to agiven perturbation.5.17 vea and veexvea calculates electron attachment energies by the EOM-CC method. xvee calculatesexcitation energies, transition moments, and excited state density matrices for TDA EOM-CC methods. Unlike mrcc, they both use the standard ACES II programming environment.5.18 vccehxvcceh calculates EOM-CCSD polarizability and NMR spin-spin coupling constants.5.19 densxdens calculates the one- and two-particle correlated density matrices in the MO basis.17
5.20 propsxprops computes all of the first-order properties (dipole moments, electric field gradients,electric quadrupole moments, electrostatic potentials, spin densities for open-shell molecules,etc.). It also computes the scalar relativistic corrections and the Mulliken population analysis.5.21 antixanti sorts and de-antisymmetrizes the two-particle density matrix.5.22 bcktrnxbcktrn performs the MO→AO transformation of the density matrices for direct contractionwith the integral derivatives in the AO basis.5.23 vdint, vksdint, scfgrd, and p scfgrdvdint is a heavily modified version of the integral derivative program ABACUS writtenby T. Helgaker, P. Jørgensen, H. Aa. Jensen, and P.R. Taylor, suitable for CC/MBPT gradientcalculations. In addition to integral derivatives with respect to geometrical perturbationsit calculates one- and two-electron integrals required for chemical shift calculations withinthe GIAO scheme. For the most part, xvdint calculates the gradient in ACES II. For KSreference wavefunctions, xvksdint calculates the contribution from the functional derivative.xscfgrd calculates the HF-SCF gradient using the GAMESS direct integral-derivativepackage, and xp scfgrd does this in parallel.5.24 cphfxcphf solves the coupled-perturbed Hartree-Fock equations either for geometric displacementsor for electric or magnetic field components as perturbations.5.25 nmrlevels.xnmr calculates the paramagnetic contribution to NMR chemical shifts at correlated18
Page 1 and 2: ACES II Release 2.5.0User ManualDRA
Page 3 and 4: 5.24 cphf . . . . . . . . . . . . .
Page 5 and 6: 8.1.19 Excited states: ionizations
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: 5.5 vmol2jaxvmol2ja creates most of
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)
Page 55 and 56: [NOTE: Gradients and property calcu
Page 57 and 58: SAVE INTS = (switch) OFFControls de
Page 59 and 60: Sets how often the largest T amplit
Page 61 and 62: 8.1.17 Excited states: affinitiesEA
Page 63 and 64: ESTATE SYM=3-1-0-2 specifies that 6
Page 65 and 66: 8.1.21 PropertiesPROPS = (handle) O
Page 67 and 68: 8.1.22 Geometry optimization: gener
Page 69 and 70:
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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ACES II User manual version 2.7.0 (PDF) - Quantum Theory Project

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