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

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and “RXC”, in which R is the number of rows and C is the number of columns. The followingresults were taken after an H 2 O 2 DZP SCF geometry optimization:> xa2proc jareq i NATOMS 14> xa2proc jareq d TOTENERG 1-0.150816196754E+03> xa2proc jareq ad GRADIENT 3x4-0.000079292458 0.000079292458 0.000034723378 -0.0000347233780.000006762679 -0.000006762679 0.000088780697 -0.0000887806970.000000000000 0.000000000000 0.000000000000 0.0000000000005.27.9 xyzThis module prints the Cartesian coordinates of the current geometry. This could beused in a script that automatically runs a vibrational frequency calculation after a geometryoptimization.5.27.10 testThe test module is used by the automated regression test suite. Its use is beyond thescope of this manual, but interested users are encouraged to examine the files in the ACES IItest directory.5.28 geminixgemini is used to manage scratch directories in parallel calculations. Parallel AMEsxp aces2 (finite differences), xp vscf, xp scfgrd (SCF energies and gradients), and xp dirmp2(MBPT(2) energies) all operate under the premise that each MPI task has its own ACES IIfile set to modify. To prevent the tasks from clobbering each other’s files, xgemini can create,destroy, and manipulate private scratch directories for each task.21
6 File Structure6.1 ZMATZMAT is the primary user interface to ACES II, and it must exist in the run directory.6.2 GENBAS/ZMAT.BASThe files named GENBAS and ZMAT.BAS contain the basis set definitions that the programcan use. In practice, GENBAS is a large file, and xjoda can spend most of its time scanningthe file for the basis set definitions. ZMAT.BAS is created by xjoda to cache the relevant basissets from GENBAS; in other words, if xjoda sees ZMAT.BAS, then it will try to read the basisinformation from there. If a definition is missing from ZMAT.BAS, then xjoda will crash justas if GENBAS was missing the definition. Appendix B.1 (page 115) lists the contents of thestandard GENBAS file.6.3 ECPDATAThis file contains the data for effective core potentials. Standard sets can be found inAppendix B.2 (page 131).6.4 GUESSThe GUESS file is used to control the “placement” of electrons in the SCF initial guess andcan be used only with GUESS=READ SO MOS (i.e., initial orbitals are read from OLDMOS).6.5 NEWMOS/OLDMOSThese files contain the MOs (in the symmetry-adapted AO basis) of the SCF wavefunction.NEWMOS is created by the SCF program after the last iteration, and the user can copythis file to OLDMOS to initialize the MOs of a later calculation on the same molecule and basisset. The example in Section 9.1.6 (page 72) illustrates this capability.6.6 AOBASMOS/OLDAOMOSThese files contain the MOs in the AO basis before symmetry adaptation. AOBASMOSand OLDAOMOS work the same as NEWMOS and OLDMOS, except that OLDAOMOS can be usedto initialize SCF orbitals in vibrational frequency calculations, in which the point groupsymmetry could change for each displacement.22
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: For example, a user might be nursin
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
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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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