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

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• EOM-CCSD analytical gradients for excited states.• TD-CCSD analytical derivatives.• Dropped core and/or virtual orbitals in analytical derivative calculations for RHF,UHF, and ROHF references.Analytical Hessians:• Independent particle models include RHF, UHF, and ROHF.13
4 Quickstart GuideAt the bare minimum, the user must provide an input file named ZMAT and a basis setfile named GENBAS. The main executable xaces2 is a driver program for other batch-basedmember executables such as xjoda, xvscf, and xvcc.Since xaces2 uses the system()function to run these programs, the executable path must be set by the user’s regular shellenvironment. For example, if xaces2 does not appear in the default login environment, thenrunning xaces2 directly will likely result in error since the first attempt to run xjoda willfail with “xjoda:not found”.The ACES II program system uses many storage files, and the developers initially recommendrunning the program in a directory that contains only ZMAT and GENBAS. As experiencewith the program increases, users will become comfortable with naming files that donot conflict with those used by ACES II.> lsGENBAS> cat xaces2 > outThe file named out now contains the RHF SCF results of H 2 in the DZP basis set(provided GENBAS contains the DZP basis set for H). Since SCF is the default calculationlevel, the CALC keyword is not necessary. The minimum requirements for ZMAT are:− 1-line title− molecular system in internal or Cartesian coordinates− blank line− *ACES2 namelist declaring a basis set to use− blank lineFor more information on ZMAT, GENBAS, and most of the other files used and created byACES II, Section 6 (page 22) describes the overall list of files used by the program andSection 7 (page 26) shows the input formats for certain user files.14
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: Single point energy calculations:
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
Page 63 and 64: ESTATE SYM=3-1-0-2 specifies that 6
Page 65 and 66:
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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