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hokru/pbe0-dh_orca.ref

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pbe0-dh test psi4-orca
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pbe0-dh_orca.ref
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 4.0.1 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Properties
Michael Atanasov : Ab Initio Ligand Field Theory
Ute Becker : Parallelization
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : AUTO-CI
Dagmar Lenk : GEPOL surface
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Dimitrios Manganas : ROCIS; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Restricted open shell CIS
Masaaki Saitow : Open-shell DLPNO
Barbara Sandhoefer : DKH picture change effects
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Georgi Stoychev : AutoAux
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Your calculation utilizes the basis: cc-pVTZ
H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002)
Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007)
Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)
Your calculation utilizes the auxiliary basis: cc-pVTZ/C
Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017
H-He, B-F, Al-Ar, Ga-Kr : F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002)
Li-Be, Na-Mg : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005)
Ne : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005)
F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002)
Sc-Zn : J. G. Hill, J. A. Platts, J. Chem. Phys. 128, 044104 (2008)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Warning: TCutStore was < 0. Adjusted to Thresh (uncritical)
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orca.in
| 1> ! PBE0 GRID7 cc-pVTZ TightSCF cc-pVTZ/C
| 2> %method
| 3> FrozenCore FC_ELECTRONS
| 4> ScalHFX = 0.50
| 5> ScalDFX = 0.50
| 6> ScalGGAC = 0.875
| 7> ScalLDAC = 0.875
| 8> ScalMP2C = 0.125
| 9> end
| 10> %mp2
| 11> RI on
| 12> MaxCore 1000
| 13> end
| 14> *xyz 0 1
| 15> Ne 0 0 0
| 16> *
| 17>
| 18>
| 19>
| 20> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Ne 0.000000 0.000000 0.000000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Ne 10.0000 0 20.179 0.000000 0.000000 0.000000
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Ne 0 0 0 0.000000000000 0.00000000 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Ne 0 0 0 0.000000000000 0.00000000 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 1 groups of distinct atoms
Group 1 Type Ne : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1}
Atom 0Ne basis set group => 1
INFORMATION: There is an auxiliary basis set but the global RI flag is NOT set
-------------------------------
AUXILIARY BASIS SET INFORMATION
-------------------------------
There are 1 groups of distinct atoms
Group 1 Type Ne : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1}
Atom 0Ne basis set group => 1
Checking for AutoStart:
The File: orca.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 26
# of primitive gaussian functions ... 50
# of contracted shells ... 10
# of contracted basis functions ... 30
Highest angular momentum ... 3
Maximum contraction depth ... 8
Integral package used ... LIBINT
Integral threshhold Thresh ... 2.500e-11
Primitive cut-off TCut ... 2.500e-12
------------------------------ INTEGRAL EVALUATION ----------------------------
* One electron integrals
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.500000
Scaling of DF-GGA-X ScalDFX .... 0.500000
Scaling of DF-GGA-C ScalDFC .... 0.875000
Scaling of DF-LDA-C ScalLDAC .... 0.875000
Perturbative correction .... 0.125000
NL short-range parameter .... 6.900000
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 10
Basis Dimension Dim .... 30
Nuclear Repulsion ENuc .... 0.0000000000 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.266e-02
Time for diagonalization ... 0.000 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.ges
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 5.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-770
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 25490 ( 0.0 sec)
# of grid points (after weights+screening) ... 25490 ( 0.0 sec)
Grid point division into batches done ... 0.5 sec
Reduced shell lists constructed in 0.6 sec
Total number of grid points ... 25490
Total number of batches ... 399
Average number of points per batch ... 63
Average number of grid points per atom ... 25490
Average number of shells per batch ... 7.22 (72.20%)
Average number of basis functions per batch ... 21.25 (70.83%)
Average number of large shells per batch ... 6.80 (94.25%)
Average number of large basis fcns per batch ... 20.00 (94.12%)
Maximum spatial batch extension ... 14.02, 14.02, 14.02 au
Average spatial batch extension ... 2.81, 2.81, 2.79 au
Time for grid setup = 0.584 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
*** Initiating the SOSCF procedure ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
0 -128.81862850 -128.8186284997 0.000016 0.000016 0.000003 0.000000
*** Restarting incremental Fock matrix formation ***
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 1 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -128.81862850 Eh -3505.33309 eV
Components:
Nuclear Repulsion : 0.00000000 Eh 0.00000 eV
Electronic Energy : -128.81862850 Eh -3505.33309 eV
One Electron Energy: -182.56567768 Eh -4967.86465 eV
Two Electron Energy: 53.74704918 Eh 1462.53156 eV
Virial components:
Potential Energy : -257.27651383 Eh -7000.84986 eV
Kinetic Energy : 128.45788533 Eh 3495.51677 eV
Virial Ratio : 2.00280826
DFT components:
N(Alpha) : 5.000000002887 electrons
N(Beta) : 5.000000002887 electrons
N(Total) : 10.000000005773 electrons
E(X) : -6.029676766131 Eh
E(C) : -0.306755143243 Eh
E(XC) : -6.336431909374 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.3078e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2979e-07 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6522e-08 Tolerance : 5.0000e-09
Last Orbital Gradient ... 2.7664e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.4417e-08 Tolerance : 1.0000e-05
**** THE GBW FILE WAS UPDATED (orca.gbw) ****
**** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -31.626858 -860.6106
1 2.0000 -1.637761 -44.5657
2 2.0000 -0.673568 -18.3287
3 2.0000 -0.673568 -18.3287
4 2.0000 -0.673568 -18.3287
5 0.0000 0.953222 25.9385
6 0.0000 0.953222 25.9385
7 0.0000 0.953222 25.9385
8 0.0000 1.242503 33.8102
9 0.0000 2.589164 70.4547
10 0.0000 2.589164 70.4547
11 0.0000 2.589164 70.4547
12 0.0000 2.589164 70.4547
13 0.0000 2.589164 70.4547
14 0.0000 5.767489 156.9414
15 0.0000 5.767489 156.9414
16 0.0000 5.767489 156.9414
17 0.0000 9.252344 251.7691
18 0.0000 9.252344 251.7691
19 0.0000 9.252344 251.7691
20 0.0000 9.252344 251.7691
21 0.0000 9.252344 251.7691
22 0.0000 9.252344 251.7691
23 0.0000 9.252344 251.7691
24 0.0000 10.781084 293.3682
25 0.0000 10.781084 293.3682
26 0.0000 10.781084 293.3682
27 0.0000 10.781084 293.3682
28 0.0000 10.781084 293.3682
29 0.0000 11.261017 306.4279
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 Ne: 0.000000
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 Nes : 4.000000 s : 4.000000
pz : 2.000000 p : 6.000000
px : 2.000000
py : 2.000000
dz2 : 0.000000 d : 0.000000
dxz : 0.000000
dyz : 0.000000
dx2y2 : 0.000000
dxy : 0.000000
f0 : 0.000000 f : 0.000000
f+1 : 0.000000
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 Ne: 0.000000
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 Nes : 4.000000 s : 4.000000
pz : 2.000000 p : 6.000000
px : 2.000000
py : 2.000000
dz2 : 0.000000 d : 0.000000
dxz : 0.000000
dyz : 0.000000
dx2y2 : 0.000000
dxy : 0.000000
f0 : 0.000000 f : 0.000000
f+1 : 0.000000
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 Ne 10.0000 10.0000 0.0000 -0.0000 0.0000 -0.0000
Mayer bond orders larger than 0.1
--------------------------
ATOM BASIS FOR ELEMENT Ne
--------------------------
NewGTO Ne
S 18
1 24350.000000000000 0.000500809744
2 3650.000000000000 0.003871798040
3 829.600000000000 0.019949586550
4 234.000000000000 0.078232068715
5 75.610000000000 0.229131431739
6 26.730000000000 0.431696003958
7 9.927000000000 0.349810617948
8 1.102000000000 -0.007626873490
9 24350.000000000000 0.000000358666
10 3650.000000000000 0.000002781179
11 829.600000000000 0.000014398299
12 234.000000000000 0.000058459466
13 75.610000000000 0.000183493967
14 26.730000000000 0.000433158712
15 9.927000000000 0.000540156586
16 1.102000000000 -0.001841462527
17 2.836000000000 0.047160723071
18 0.378200000000 0.002389675175
S 18
1 24350.000000000000 0.000002730536
2 3650.000000000000 0.000021109977
3 829.600000000000 0.000108769958
4 234.000000000000 0.000426540110
5 75.610000000000 0.001249279837
6 26.730000000000 0.002353710747
7 9.927000000000 0.001907251870
8 1.102000000000 -0.000041583554
9 24350.000000000000 0.000116247783
10 3650.000000000000 0.000901412896
11 829.600000000000 0.004666658895
12 234.000000000000 0.018947403530
13 75.610000000000 0.059472562976
14 26.730000000000 0.140391856824
15 9.927000000000 0.175071131980
16 1.102000000000 -0.596839763176
17 2.836000000000 -0.179400481679
18 0.378200000000 -0.372671584667
P 5
1 54.700000000000 0.017328751931
2 12.430000000000 0.108771740299
3 3.679000000000 0.325014882508
4 1.143000000000 0.476806459418
5 0.330000000000 0.339120000698
end
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.996 sec
Sum of individual times .... 0.993 sec ( 99.7%)
Fock matrix formation .... 0.397 sec ( 39.9%)
XC integration .... 0.157 sec ( 39.5% of F)
Basis function eval. .... 0.070 sec ( 44.7% of XC)
Density eval. .... 0.019 sec ( 12.4% of XC)
XC-Functional eval. .... 0.044 sec ( 28.0% of XC)
XC-Potential eval. .... 0.017 sec ( 11.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.000 sec ( 0.0%)
Initial guess .... 0.000 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
SOSCF solution .... 0.010 sec ( 1.0%)
Grid generation .... 0.584 sec ( 58.6%)
------------------------------------------------------------------------------
ORCA MP2
------------------------------------------------------------------------------
Freezing NCore=2 chemical core electrons
-------------
RI-MP2 ENERGY
-------------
Dimension of the basis ... 30
Memory devoted to MP2 ... 1000 MB
Data format for buffers ... DOUBLE
Compression type for matrix containers ... UNCOMPRESSED
Overall scaling of the MP2 energy ... 1.250e-01
Calculating two index integrals ... done ( 0.007 sec)
Cholesky decomposition of V**-1 ... done ( 0.000 sec)
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 30
Dimension of the aux-basis ... 81
Transformation of internal/external MOs... 1- 4 to 5- 29
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.001 sec)
Aux angular momentum 1 ... done ( 0.001 sec)
Aux angular momentum 2 ... done ( 0.001 sec)
Aux angular momentum 3 ... done ( 0.001 sec)
Aux angular momentum 4 ... done ( 0.000 sec)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 0.99)
Phase 1 completed in 0.078 sec
Second Phase: sorting and transformation of aux index
IA-Transformation
Memory available ... 1000 MB
Max. # MO pairs treated in a batch ... 4
# of internal orbitals ... 4
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.000 sec
Phase 2 completed in 0.000 sec
RI-Integral transformation completed in 0.079 sec
Opening buffers ... done
Starting loop over batches of integrals:
Operator 0 - window ... ( 1- 4)x( 5- 29)
Operator 0 - Memory available ... 1000 MB
Operator 0 - Memory needed per MO ... 0.0 MB
Operator 0 - Number of orbitals per batch ... 4
Operator 0 - Number of batches ... 1
OPERATOR 0 PASS 0: MOs 1 ... 4
Reading integrals ... ok
Internal MO 3
Time spent in pair loops = 0.000 sec
Deleting buffer (Ka|jb)[aa] ...done
-----------------------------------------------
RI-MP2 CORRELATION ENERGY: -0.037540749 Eh
-----------------------------------------------
-------
TIMINGS
-------
Total time : 0.095 sec
Integral trafo : 0.087 sec ( 91.5%)
I/O of integrals : 0.000 sec ( 0.0%)
K(i,j) Operators : 0.000 sec ( 0.1%)
T(i,j) pair energies : 0.000 sec ( 0.0%)
V-calculation : 0.007 sec ( 7.5%)
V**(-1/2) : 0.000 sec ( 0.4%)
Gamma(ia|P) : 0.000 sec ( 0.0%)
Gamma-Trafo : 0.000 sec ( 0.0%)
D(virtual) : 0.000 sec ( 0.0%)
D(internal) : 0.000 sec ( 0.0%)
W(virtual) : 0.000 sec ( 0.0%)
W(internal) : 0.000 sec ( 0.0%)
L(virtual) : 0.000 sec ( 0.0%)
L(internal) : 0.000 sec ( 0.0%)
G(D) : 0.000 sec ( 0.0%)
G(Z) : 0.000 sec ( 0.0%)
Z-Vector Solution : 0.000 sec ( 0.0%)
3-Index Derivative : 0.000 sec ( 0.0%)
2-Index Derivative : 0.000 sec ( 0.0%)
Separable Gradient : 0.000 sec ( 0.0%)
---------------------------------------
MP2 TOTAL ENERGY: -128.856169249 Eh
---------------------------------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -128.856169249025
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
WARNING: The energy has been calculated at the MP2 level but the densities
used in the property calculations are still SCF densities
MP2 response densities have not been calculated
use %mp2 Density relaxed end
or %mp2 Density unrelaxed end
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... orca.gbw
Electron density file ... orca.scfp.tmp
The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000)
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 0.00000 -0.00000 -0.00000
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : 0.00000 -0.00000 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.00000
Magnitude (Debye) : 0.00000
Timings for individual modules:
Sum of individual times ... 1.410 sec (= 0.023 min)
GTO integral calculation ... 0.214 sec (= 0.004 min) 15.2 %
SCF iterations ... 1.006 sec (= 0.017 min) 71.3 %
MP2 module ... 0.190 sec (= 0.003 min) 13.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 514 msec
Raw
test.in
molecule ne {
0 1
Ne
}
set df_scf_guess false
set basis cc-pvtz
set reference rks
set freeze_core true
set dft_radial_points 99
set dft_spherical_points 770
set dft_block_scheme naive
set scf_type direct
def build_pbe0_dh_superfunctional(name, npoints, deriv, restricted):
# Disabled below, as no Q-Chem or PSI4 test available.
# Call this first
sup = core.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('PBE0-DH')
# Tab in, trailing newlines
sup.set_description(' PBE0-DH Double Hybrid Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' E. Bremond, C. Adamo, J. Chem. Phys., 135, 024106, 2011\n')
# Add member functionals
X = core.LibXCFunctional('XC_GGA_X_PBE', restricted)
X.set_alpha(0.5)
sup.add_x_functional(X)
C = core.LibXCFunctional('XC_GGA_C_PBE', restricted)
C.set_alpha(0.875)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.5)
sup.set_c_alpha(0.125)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
edhdf = energy('scf',dft_functional=build_pbe0_dh_superfunctional)
e_dft=get_variable('SCF TOTAL ENERGY')
e_mp2=get_variable('DOUBLE-HYBRID CORRECTION ENERGY')
compare_values(-128.81862850, e_dft, 4, 'Ne: PBE0-DH') #TEST
compare_values(-0.037540749, e_mp2, 5, 'Ne: PBE0-DH') #TEST
compare_values(-128.856169249025, edhdf, 4, 'Ne: PBE0-DH') #TEST
clean()
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