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

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gauge-including atomic orbitals (GIAOs) to ensure exact gauge-invariance. Other featuresinclude the direct calculation of electronic excitation energies using the Tamm-Dancoff (orconfiguration interaction singles) model (CIS), the random-phase approximation (RPA), theequation-of-motion coupled-cluster approach (EOM-CC) and similarity transform-equationof-motion(STEOM), and molecular ionization potentials and electron affinities with EOM,STEOM, and Fock-space coupled-cluster methods. Transition moments between groundand excited states can be calculated for all of the methods, as well as selected excited stateproperties. The excited state geometry optimization and frequency calculations employ theanalytical gradients capabilities available for the EOM and STEOM methods.The programs collectively known as ACES II began development in early 1990, and thefirst version of the code was written by J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale,and R.J. Bartlett. Program development is continuing, and the capabilities as well as thecontributors to the development of the ACES II program system are continually increasing.At present, there are more than 30 member executables, each of which performs awell-defined function and communicates with the rest of ACES II through stored files. TheACES II program system has been interfaced with external programs such as MOLCAS andGAMESS. The primary function of the MOLCAS and GAMESS interfaces is to provide integraland integral derivative programs that are more efficient and have direct capabilities tocomplement the functionalities of the locally modified version of vmol, vprops, and vdintprograms. A complete replacement of these member executables is not yet feasible since thespecialized integrals such as Gauge-origin-independent (GIAO) integrals and NMR spin-spincoupling operator integrals are only available in vmol, vprops, and vdint. ACES II canalso generate interfaces to graphical programs such as MOLDEN and gOpenMol, wave functionanalysis codes such as Natural Bond Orbital (NBO), and semi-emperical programs suchas HyperChem, NDDO, and MOPAC. The ACES II distribution comes with these capabilities;however, ACES II developers are not responsible for distributing or maintaining theexternal programs. Having independent licenses for external programs along with ACES IIwill allow users to take full advantage of this functionality.Since ACES II is the product of academic research group, and not a software company,we are unable to guarantee that all results obtained with it are correct. Although we havemade great progress in removing serious errors from the codes, problems may still occurand should be reported to aces2@qtp.ufl.edu. Any suggestions for improving the input oroutput, “wish-lists” for features, or other comments may also be sent to this address.3.1 Overview of capabilities of ACES IIThe general capabilities of ACES II to determine single point energies, analytical gradients,and analytical hessians are as follows:11
Single point energy calculations:• Independent particle models include RHF, UHF, and ROHF.• Correlation methods utilizing RHF and UHF reference determinants include MBPT(2),MBPT(3), SDQ-MBPT(4), MBPT(4), CCD, CCSD, CCSD(T), CCSD+TQ ∗ (CCSD),CCSD(TQ), CCSDT-1 CCSDT-2, CCSDT-3, QCISD, QCISD(T), QCISD(TQ), UCCS(4),UCCSD(4), CID, and CISD.• Correlation methods that can use ROHF reference determinants include MBPT(2),CCSD, CCSDT, CCSD(T), CCSDT-1, CCSDT-2, and CCSDT-3.• Correlation methods that can use QRHF or Brueckner orbital reference determinantsinclude CCSD, CCSDT, CCSD(T), CCSDT-1, CCSDT-2, and CCSDT-3.• Two-determinant CCSD calculations for open-shell singlet state.• Equation-of-motion CCSD calculation of dynamic polarizabilities (including partitionedscheme)• Equation-of-motion CCSD calculation of NMR spin-spin coupling constants (includingpartitioned scheme).• Partitioned equation-of-motion CCSD calculations of excitation energies.• Kohn-Sham DFT methods combined with a wide selection of density functionals.Analytical gradients:• Independent particle models include RHF, UHF, and ROHF.• Correlation methods utilizing RHF and UHF reference determinants include MBPT(2),MBPT(3), SDQ-MBPT(4), MBPT(4), CCD, CCSD, CCSD+T(CCSD), CCSD(T),CCSDT-1, CCSDT-2, CCSDT-3, QCISD, QCISD(T), UCC(4), UCCSD(4), CID, andCISD.• Correlation methods that can also utilize ROHF reference determinants include MBPT(2),CCSD, and CCSD(T).• Correlation methods that can also utilize QRHF reference determinants include CCSD.• Two-determinant CCSD calculations for open-shell singlet state based on QRHF orbitals.12
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: 3 IntroductionACES II is a set of p
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)
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
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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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ACES II User manual version 2.7.0 (PDF) - Quantum Theory Project

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