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

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0.49000001.00000007.3 ECPDATAThe parameters of the effective core potentials are specified in a format similar to GENBAS.For example, the entry for copper is given below.*CU:ECP-10-SK# ECP BY STEVENS/KRAUSS FOR CU - 10 CORE ELECTRONS - LMAX = 2*NCORE = 10 LMAX = 2d-10.00000000 1 511.9951763-72.55482820 2 93.2801074-12.74502310 2 23.2206669s-d3.00000000 0 173.118085423.83518250 1 185.2419886473.89304880 2 73.1517847157.63458230 2 14.6884157p-d5.00000000 0 100.71913696.49909360 1 130.8345665351.46053950 2 53.868372085.50160360 2 14.0989469*CU:ECP-18-SK# ECP BY STEVENS/KRAUSS FOR CU - 18 CORE ELECTRONS - LMAX = 3*NCORE = 18 LMAX = 3f-18.00000000 1 359.2137111-119.92593970 2 67.5347369-29.55328670 2 14.7222923-10.28924330 2 3.9975558-.78363630 2 1.1889410s-f3.00000000 0 19.620265020.15792750 1 5.160438934.50019060 2 1.2306099-18.98120030 2 1.0850105p-f5.00000000 0 31.938576220.60853280 1 14.920212556.00168880 2 15.683523257.21701070 2 4.93116147.71778780 2 1.0622167d-f.25986160 2 5.1159991-.46216800 2 .7396784*The first line contains a single star. The name of the data group starts with the elementsymbol followed by the ECP nickname. It is useful to give a comment introduced by the39
hash symbol (#) in the next line to indicate the origin of the ECP. The actual ECP datais given in between two lines with a ‘∗’. The first line specifies the number of core electronsdescribed by the ECP (NCORE) and the maximum angular momentum number of theprojector operators (LMAX) in integers (s=0, p=1, d=2, . . . ). These are followed by thedescription of the effective core potential which consists of the angular momentum numbersand by the analytical representation of the operator. The latter includes the coefficient c m ,the exponent N m of r and the exponent α m of the gaussian:U l (r) = ∑ mc m e αmr2 r Nm .For a detailed description, see L.R. Kahn, P. Baybutt, and D.G. Truhlar, J. Chem. Phys.65, 3826 (1976).7.4 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 (orbitals come from OLDMOS). All optionsin the GUESS file must be specified—there are no defaults!The following is an example of the GUESS file for a state of the water cation.Line 1 H2O. TEST.Line 2 3 1 1 0 alpha occLine 3 3 0 1 0 beta occLine 4 0 0 0 0 alpha pairs to be swapped (irrep 1)Line 5 0 0 0 0 alpha irrep 2Line 6 0 0 0 0 alpha irrep 3Line 7 0 0 0 0 alpha irrep 4Line 8 0 0 0 0 beta pairs to be swapped (irrep 1)Line 9 0 0 0 0 beta irrep 2Line 10 0 0 0 0 beta irrep 3Line 11 0 0 0 0 beta irrep 4Line 12 0 0 0 0 alpha locking within each irrepLine 13 0 0 0 0 beta locking within each irrepLine 14 0 0 0 0 alpha printing of initial guessLine 15 0 0 0 0 beta printing of initial guessLine 16 0 0 stopping parametersLine 17 1 read from OLDMOSLine 18 1 beta orbitals are copied from alpha orbitalsLine 19 0 reuse GUESS for every SCF calculationThis is a formatted file. The trailing text on each line is not parsed as input (as long aseach line is at most 80 characters), but it is usually included as a reminder of the options.The input is as follows: (NIRREP is the order of the computational point group or 4 in thepresent case, and NSPIN is the number of spins: 1 for RHF, 2 for UHF and ROHF.)40
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: Line Fortran format Description1 A8
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
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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
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Index*ACES2ABCDFULL, 56ABCDTYPE, 55
Page 137:
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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