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

More documents

Recommendations

Info

10 Parallelization 9210.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9210.2 Running xgemini . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9310.2.1 Local scratch directories . . . . . . . . . . . . . . . . . . . . . . . . . 9310.2.2 Shared scratch directories . . . . . . . . . . . . . . . . . . . . . . . . 9410.2.3 Command-line flags and pattern macros . . . . . . . . . . . . . . . . 9410.3 Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9610.3.1 Parallel finite differences with MPI (automatic) . . . . . . . . . . . . 9610.3.2 Parallel finite differences with scripts (manual) . . . . . . . . . . . . . 9710.3.3 SCF geometry optimizations . . . . . . . . . . . . . . . . . . . . . . . 9911 Troubleshooting 10011.1 Common mistakes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10011.2 Basic program restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10111.3 Suggestions for reducing resources . . . . . . . . . . . . . . . . . . . . . . . . 10112 References 10212.1 Many-body perturbation theory (MBPT) . . . . . . . . . . . . . . . . . . . . 10212.2 Coupled-cluster (CC) theory . . . . . . . . . . . . . . . . . . . . . . . . . . . 10312.3 Analytical gradients for MBPT/CC methods . . . . . . . . . . . . . . . . . . 10412.4 Analytical second derivatives for MBPT/CC methods . . . . . . . . . . . . . 10612.5 NMR chemical shift calculations . . . . . . . . . . . . . . . . . . . . . . . . . 10612.6 Methods for calculating excitation energies . . . . . . . . . . . . . . . . . . . 10612.7 Methods for calculating electron attachment energies . . . . . . . . . . . . . 10712.8 Time-dependent Hartree-Fock methods . . . . . . . . . . . . . . . . . . . . . 10712.9 HF-DFT method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10712.10Basis sets . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10712.11Integral packages . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110A Other Keywords 111A.1 Experimental, obsolete, and unused . . . . . . . . . . . . . . . . . . . . . . . 111A.2 Kohn-Sham DFT namelists . . . . . . . . . . . . . . . . . . . . . . . . . . . 112A.2.1 *VSCF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112A.2.2 *INTGRT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112A.3 mrcc namelists . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114A.3.1 *mrcc gen, *true mrcc, *cse . . . . . . . . . . . . . . . . . . . . . . . 114A.3.2 *EE EOM, *EE TDA, *EE STEOM . . . . . . . . . . . . . . . . . . 114A.3.3 *IP EOM, *IP CI, *DIP EOM, *DIP TDA, *DIP STEOM . . . . . . 1145
A.3.4 *EA EOM, *EA CI, *DEA EOM, *DEA TDA, *DEA STEOM . . . 114A.3.5 *ACT EA EOM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114B Standard Basis Sets and ECPs 115B.1 Basis sets in GENBAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115B.2 ECP sets in ECPDATA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131C Queue Scripts 132C.1 ACES II script body . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132C.2 LoadLeveler . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132C.3 LSF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132C.4 GridEngine . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132Index 1346
Page 1 and 2: ACES II Release 2.5.0User ManualDRA
Page 3 and 4: 5.24 cphf . . . . . . . . . . . . .
Page 5: 8.1.19 Excited states: ionizations
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)
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
Page 95 and 96:
10.2.2 Shared scratch directoriesIf
Page 97 and 98:
10.3 Examples10.3.1 Parallel finite
Page 99 and 100:
alias xj=’xjoda -rank $rank -proc
Page 101 and 102:
11 Troubleshooting11.1 Common mista
Page 103 and 104:
12 ReferencesOf the many methods cu
Page 105 and 106:
• 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
Page 121 and 122:
Table 1: The number of contracted A
Page 123 and 124:
Page 125 and 126:
Page 127 and 128:
Page 129 and 130:
Page 131 and 132:
Page 133 and 134:
CQueue ScriptsWhile nothing prevent
Page 135 and 136:
Index*ACES2ABCDFULL, 56ABCDTYPE, 55
Page 137:
TAMP SUM, 57TDHF, 64TRANS INV, 68TR
show all

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

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?