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

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Line 1: A80A title.Next NSPIN: NIRREP(I3)The alpha (beta) occupation vector.Next NIRREP*NSPIN: 4(I3)Pairs of orbitals to be swapped in each spatial symmetry block (for each spin symmetry).Two numbers are needed to specify each pair; therefore, no more than twointerchanges may be made for a given symmetry block and spin.Next NSPIN: NIRREP(I3)Symmetry block occupation lock flags. Orbital occupation proceeds in the direction of“minimum change” by monitoring COLD T ∗ S ∗ C. Zero is unlocked, a positive integeris locked.Next NSPIN: NIRREP(I3)Print flags for alpha (beta) initial guess. A positive integer prints the guess for thatsymmetry block, while a zero does not.Next 1: 2(I3)Stopping parameters. Set the first value to a positive integer to stop the SCF aftercomputing the initial guess.Next 1: I3I/O parameter. If set to a positive integer, then the initial guess MOS are read fromOLDMOS.Next 1: I3UHF creation parameter which copies the alpha MOs to the beta MOs. This is onlymeaningful if the guess is read from OLDMOS. This allows a user, for example, to starta UHF calculation with an RHF closed-shell set of orbitals. A positive integer readsonly the alpha orbitals, and a zero reads both sets.Next 1: I3A flag that forces xvscf to read GUESS every time an SCF calculation is performed.This applies only to calculations that run multiple SCF calculations (geometry optimizations,HF stability analyses, etc.). Set to 0 for just the first time; otherwise, setto a positive integer. If it is set to 0, GUESS is deleted after it has been read.41
8 Keywords8.1 *ACES2 namelistThe user can control the behavior of an ACES II job through the use of keywords in the*ACES2 namelist. In some cases, the value for a keyword can be specified by an integer orby a character string. In our opinion the latter is preferable as it makes the input file morereadable.All possible keywords in the *ACES2 namelist are discussed below. As there are a lot ofkeywords, we have grouped them according to the general flow of a calculation.Keyword ConventionsKeywords in the *ACES2 namelist are matched to an initial substring of the actual keywordin xjoda. For example, the full keyword is CALCLEVEL, but the unique substring is CALC,so CALC, CALCULATION, and CALCLEVEL may all be used to set the calculation level.The underlined substring in the following keyword definitions is what is used to match thekeyword. As another example, the memory keyword is defined as MEMORY SIZE, but anykeyword in the *ACES2 namelist starting with MEM will be used to set the memory size.Some keywords should not be set by the user without careful consideration of what theprogram will do. Either the keyword controls experimental pathways through the program,or the program uses considerable logic to determine the correct default behavior. Thesekeywords are listed in italics instead of bold.Value ConventionsValue strings are parsed differently depending on how the corresponding keyword is definedin joda. Currently, there are handles, strings, integers, and reals. For clarity, thismanual also mentions switches and tols (tolerances). A switch is a handle with only twovalues (ON/OFF), and a tol is an integer N that corresponds to a value of 10 −N .In ACES II, handles are character strings that map onto integers. For example, theCALC keyword has 41 possible values. The code might do one thing if CALC=0 (SCF)and another if CALC=10 (CCSD). Keywords of type handle can accept the handle string orthe integer as a value, so CALC=CCSD does the same thing as CALC=10 in the namelist.Ultimately, the internal integer is irrelevant to the user and could change any time; therefore,all keywords are described according to their handles only.Some keywords only recognize switch-like handles (TRUE/FALSE, ON/OFF, 1/0, etc.)and are listed as type switch. If these keywords appear in the namelist without a valuestring, then they will be set to ON. Similarly, they can be negated by prefixing them with anexclamation mark. For example *ACES2(RESTART,!NONHF) will register as RESTART=ON42
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 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: hash symbol (#) in the next line to
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
Page 71 and 72: 9 Examples9.1 Single-point calculat
Page 73 and 74: 9.1.5 Effective core potentialsCRF6
Page 75 and 76: OLDAOMOS and transformed to the cur
Page 77 and 78: framework. Any other result means t
Page 79 and 80: • IOPU controls U matrix printing
Page 81 and 82: adding an electron.The keywords suc
Page 83 and 84: calculation of chemical shifts can
Page 85 and 86: 198.890 (tzp/dz), and 197.191 (tzp/
Page 87 and 88: H 5 RHX* 2 A 1 TM6H 6 RHX* 2 A 1 T1
Page 89 and 90: This example reinforces the default
Page 91 and 92: X 1 RN 2 R 1 TDAN 2 R 1 TDA 3 TN 2
Page 93 and 94:
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
Page 107 and 108:
12.4 Analytical second derivatives
Page 109 and 110:
• M.S.Gordon, J.S.Binkley, J.A.Po
Page 111 and 112:
Polarization exponents from correla
Page 113 and 114:
A.2 Kohn-Sham DFT namelistsA.2.1*VS
Page 115 and 116:
A.3 mrcc namelistsA.3.1A.3.2A.3.3A.
Page 117 and 118:
exponents are: H, He (0.75); Li (0.
Page 119 and 120:
svp,dzp,tzp,tzplarge,qz2p,... These
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Table 1: The number of contracted A
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Page 125 and 126:
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Page 131 and 132:
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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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