[molpro-user] DOMONLY in a DF-local-mp2 optimization
Carlos Manuel Estévez Valcárcel
cestevez at uvigo.es
Fri Jan 8 09:46:14 GMT 2010
Dear Molpro users,
We are tryimg to run DF-Local MP2 optimizations on several
intermolecular complexes. We used the variable DOMONLY to localize the
orbital domains in a single point calculation and used these orbital
domains for the optimization. The problem seems to be on the variable
KEEPCORE, which is different in both calculations. Is this the proper
way to run this kind of optimizations in intermolecular complexes? If
not, is there a way to modify the criteria for an atom to belong to a
certain orbital domain?
Thanks
Here is the output for a H2O-Br- system
Primary working directories : /scratch/hermida/Molpro
Secondary working directories : /scratch/hermida/Molpro
Wavefunction directory : /home/users/hermida/wfu/
Main file repository : /scratch/hermida/Molpro/
cpu : P4 3166.000 MHz
FC : /opt/intel/fce/10.1.008/bin/ifort
FCVERSION : 10.1
BLASLIB :
id : uvi
Nodes nprocs
teis03 6
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
MPP tuning parameters: Latency= 0 Microseconds, Broadcast
speed= 0 MB/sec
default implementation of scratch files=sf
***,furan
memory,200,M
gprint
gthresh,energy=1.d-8
basis=vdz
!geomtyp=xyz
symmetry,nosym,noorient
geometry={
4
GeomXYZ
O 0.01811300 2.60092900 0.00000000
H 0.16830700 1.61247400 0.00000000
H -0.94718800 2.73973200 0.00000000
Br 0.01811300 -3.71884700 0.00000000
}
set,charge=-1
basis={
default,vdz
set,mp2fit
default,vdz/mp2fit
set,jkfit
default,vdz/jkfit
}
{df-hf,basis=jkfit,locfit_scf=0}
{df-lmp2,DOMONLY=1,interact=1,locfit=1,save=6000.2}
!geomtyp=xyz
symmetry,nosym,noorient
geometry={
4
GeomXYZ
O 0.01811300 2.60092900 0.00000000
H 0.16830700 1.61247400 0.00000000
H -0.94718800 2.73973200 0.00000000
Br 0.01811300 -0.71884700 0.00000000
}
set,charge=-1
{df-hf,basis=jkfit,locfit_scf=0}
{df-lmp2,interact=1,locfit=1,start=6000.2,save=6000.2}
optg,gradient=1.d-5
show,energy,dmx,dmy,dmz
Variables initialized (631), CPU time= 0.01 sec
Commands initialized (426), CPU time= 0.01 sec, 469 directives.
Default parameters read. Elapsed time= 0.08 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2008
Version 2009.1 linked 3 Sep 2009
09:56:45
**********************************************************************************************************************************
LABEL *
furan
Linux-2.6.18-128.1.6.el5_lustre.1.8.0.1smp/teis03(x86_64) 64 bit mpp
version DATE: 5-Jan-10 TIME: 12:14:11
**********************************************************************************************************************************
Patch level: 8
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC
= 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-08 ETEST = 0.00D+00 EDENS = 0.00D+00
THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI
= 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10
COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP
= 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF
= 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX
= 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT
= -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL
= 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX
= 0.00D+00
Variable memory set to 200000000 words, buffer space 230000 words
SETTING BASIS = VDZ
ZSYMEL=NOSYM
Geometry recognized as XYZ
SETTING CHARGE =
-1.00000000
SETTING BASIS = VDZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S cc-pVDZ selected for orbital group 1
Library entry O P cc-pVDZ selected for orbital group 1
Library entry O D cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
Library entry BR S cc-pVDZ selected for orbital group 3
Library entry BR P cc-pVDZ selected for orbital group 3
Library entry BR D cc-pVDZ selected for orbital group 3
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 0.034228609 4.915043497 0.000000000
2 H 1.00 0.318054136 3.047134254 0.000000000
3 H 1.00 -1.789925915 5.177343153 0.000000000
4 BR 35.00 0.034228609 -7.027602355 0.000000000
Bond lengths in Bohr (Angstrom)
1-2 1.889349589 1-3 1.842916395
(0.999800742) (0.975229354)
Bond angles
2-1-3 106.82251711
NUCLEAR CHARGE: 45
NUMBER OF PRIMITIVE AOS: 124
NUMBER OF SYMMETRY AOS: 117
NUMBER OF CONTRACTIONS: 51 ( 51A )
NUMBER OF CORE ORBITALS: 15 ( 15A )
NUMBER OF VALENCE ORBITALS: 10 ( 10A )
NUCLEAR REPULSION ENERGY 38.66312231
Basis set: MP2FIT
Basis size: 198
Attributes:
Sphericals: T
Basis set: JKFIT
Basis size: 273
Attributes:
Sphericals: T
**********************************************************************************************************************************
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1
1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 2 1 1 2 1 2
Eigenvalues of metric
1 0.184E-01 0.340E-01 0.474E-01 0.551E-01 0.880E-01 0.881E-01
0.881E-01 0.101E+00
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.38 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700
T V H0
H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.34 0.21
REAL TIME * 2.17 SEC
DISK USED * 0.00 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 23+ 23-
NUMBER OF ELECTRONS: 23+ 23- SPACE SYMMETRY=* SPIN
SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-09 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 25
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-12 THRAO_EXCH=
1.0D-12 THRMO= 1.0D-11 THRPROD= 1.0D-11 THRASM= 1.0D-11
THR2HLF= 1.0D-11
Molecular orbital dump at record 2100.2
Initial alpha occupancy: 23
Initial beta occupancy: 23
Wave function symmetry: 1
ITERATION DDIFF GRAD ENERGY
2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -2647.73443374 2192.454565
-0.829899 6.185273 0.000000 0 0.1 2.7 diag
2 0.000D+00 0.141D-01 -2647.78398351 2175.863127
-0.544584 6.429051 0.000000 1 0.1 2.8 diag
3 0.359D-01 0.685D-02 -2647.79446870 2179.989586
-0.598985 6.375540 0.000000 2 0.0 2.8 diag
4 0.888D-02 0.864D-03 -2647.79473268 2180.273611
-0.587002 6.385577 0.000000 3 0.0 2.9 diag
5 0.156D-02 0.302D-03 -2647.79476648 2180.164724
-0.584968 6.386372 0.000000 4 0.0 2.9 diag
6 0.564D-03 0.566D-04 -2647.79476856 2180.179744
-0.583630 6.387330 0.000000 5 0.1 3.0 diag
7 0.128D-03 0.107D-04 -2647.79476864 2180.177003
-0.583444 6.387459 0.000000 6 0.1 3.0 diag
8 0.253D-04 0.181D-05 -2647.79476864 2180.177557
-0.583398 6.387486 0.000000 6 0.0 3.1 diag
9 0.486D-05 0.219D-06 -2647.79476864 2180.177551
-0.583394 6.387488 0.000000 6 0.1 3.1 diag
10 0.451D-06 0.245D-07 -2647.79476864 2180.177555
-0.583393 6.387487 0.000000 0 0.1 3.2 orth
Final occupancy: 23
!RHF STATE 1.1 Energy -2647.794768638366
Nuclear energy 38.66312231
One-electron energy -3776.54666824
Two-electron energy 1090.08877730
Virial quotient -1.00036671
!RHF STATE 1.1 Dipole moment -0.58339328 6.38748704
0.00000000
Dipole moment /Debye -1.48274069 16.23430932
0.00000000
Orbital energies:
1.1 2.1 3.1 4.1
5.1 6.1 7.1 8.1 9.1 10.1
-489.765156 -64.897503 -58.254445 -58.254441 -58.254441
-20.467168 -9.527133 -7.134433 -7.134400 -7.134398
11.1 12.1 13.1 14.1 15.1
16.1 17.1 18.1 19.1 20.1
-2.733452 -2.733440 -2.733439 -2.733403 -2.733403
-1.233529 -0.654533 -0.600644 -0.470908 -0.404126
21.1 22.1 23.1 24.1 25.1
-0.110318 -0.109930 -0.109915 0.270573 0.344822
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.38 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700
T V H0
H01 AOSYM SMH MOLCAS OPER
2 3 0.38 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 3.57 3.23 0.21
REAL TIME * 9.09 SEC
DISK USED * 22.62 MB
SF USED * 0.62 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Input parameters for LOCAL:
LOCAL = -1.000000
DOMONLY = 1.000000
SAVDOM = 6000.20
INTERACT = 1.000000
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner,
1991, M. Deegan, P.J. Knowles, 1992
Local implementation by C. Hampel and
H.-J. Werner, 1996
M. Schuetz, G. Hetzer, and H.-J.
Werner, 1999
Basis set CC-PVDZ/MP2FIT generated. Number of basis functions: 198
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
Number of core orbitals: 15 ( 15 )
Number of closed-shell orbitals: 8 ( 8 )
Number of external orbitals: 28 ( 28 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Local correlation treatment
===========================
LOCAL=4 IBASO=0 NONORM=0 IDLCOR=2 KEEPCORE=0 SKIPD=3 LOCSNG=0
LOCMUL=0 CANBLK=0 SHELLPERM=F
Thresholds:
THRLOC= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check)
THRGAP= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check)
THRLOCT=1.00D-06 (Smallest allowed eigenvalue in domain redundancy
check of triples)
THRGAPT=1.00D-06 (Minimum eigenvalue gap in domain redundancy check of
triples)
THRORB= 1.00D-06 (Norm of projected orbitals)
THRMP2= 1.00D-08 (Neglect of small Fock matrix elements)
Orbital domain selection criteria:
CHGFRAC= 0.980 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.400
CHGMIN_PAIRS= 0.200 MERGEDOM=0 CANBLK=0
Weak and distant pair selection criteria:
RCLOSE= 1.000 RWEAK= 3.000 RDIST= 8.000 RVDIST=15.000
KEEPCLS=0 MP4CLS=0
Pipek-Mezey localisation finished (npass= 7 nrot= 150 Thresh=
0.10D-08 CPU= 0.00 sec)
Ordering localized MOs according to charge centroids
Generating projected atomic orbitals
Deleting projected core orbital 1.1 (O 1s) Norm= 0.12D-02
Deleting projected core orbital 25.1 (BR 1s) Norm= 0.30D-06
Deleting projected core orbital 26.1 (BR 2s) Norm= 0.21D-04
Deleting projected core orbital 30.1 (BR 2px) Norm= 0.32D-04
Deleting projected core orbital 31.1 (BR 2py) Norm= 0.32D-04
Deleting projected core orbital 32.1 (BR 2pz) Norm= 0.32D-04
Molecule 1
1 O
2 H
3 H
Molecule 2
4 BR
Ranking of atoms according to Loewdin charges
Orbital domains
Orb. Atom Charge Crit.
16.1 4 BR 2.00 1.000
17.1 4 BR 2.00 1.000
18.1 4 BR 2.00 1.000
19.1 4 BR 2.00 1.000
20.1 1 O 1.36 0.000
2 H 0.61 0.998
21.1 1 O 1.91 0.999
22.1 1 O 1.36 0.000
3 H 0.62 0.998
23.1 1 O 1.89 0.997
Orbitals associated to Molecule 1: 20.1 21.1 22.1 23.1
Orbitals associated to Molecule 2: 16.1 17.1 18.1 19.1
Number of intermolecular pairs: 16 (treated as strong)
Number of strong pairs: 36
Using 6 processors for pair domains. ntask= 36 ngroup= 5
minbatch= 1 maxbatch= 2
Average pair domain sizes: 28 (strong pairs: 28, close
pairs: 0, weak pairs: 0, distant pairs: 0)
Number of redundant orbitals: 316
Largest S-eigenvalue of redundant functions: 0.1302D-07 Pair: 2
Symmetry: 1
Smallest S-eigenvalue of domains 0.1435D-05 Pair: 16
Symmetry: 1
United MP2 domains: min= 45 max= 45 average= 45
CPU-time for pair domains: 0.00 SEC
Domain information saved on record 6000.2
Number of orbital pairs: 36
Number of operators K(kl): 36
Intermolecular pairs treated as close in generation of triples list
icfit_3ext= 0 icfit_4ext= 0
locfit_ccsd=1 locfit_2ext=0 locfit_3ext=0 locfit_4ext=0 locfit=1
Number of correlated orbitals: 8
Number of strong pair functions: 36
Total number of pair functions: 36
Number of singly external local CSFs: 150
Number of doubly external local CSFs: 29034 (all pairs) 29034
(strong pairs) 0 (weak pairs)
Total number of local CSFs: 29185 (all pairs) 29185
(strong pairs)
Pair and operator lists are different
Length of J-op integral file: 0.05 MB
Length of K-op integral file: 0.48 MB
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.38 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700 960(1)
T V H0
H01 AOSYM SMH MOLCAS OPER ABASIS
2 4 0.44 700 1000 2100 6000
GEOM BASIS RHF
DOMAINS
PROGRAMS * TOTAL LMP2 HF INT
CPU TIMES * 3.68 0.09 3.23 0.21
REAL TIME * 9.98 SEC
DISK USED * 22.62 MB
SF USED * 0.62 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
ZSYMEL=NOSYM
Geometry recognized as XYZ
SETTING CHARGE =
-1.00000000
Recomputing integrals since geometry changed
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 0.034228609 4.915043497 0.000000000
2 H 1.00 0.318054136 3.047134254 0.000000000
3 H 1.00 -1.789925915 5.177343153 0.000000000
4 BR 35.00 0.034228609 -1.358423960 0.000000000
Bond lengths in Bohr (Angstrom)
1-2 1.889349589 1-3 1.842916395
(0.999800742) (0.975229354)
Bond angles
2-1-3 106.82251711
NUCLEAR CHARGE: 45
NUMBER OF PRIMITIVE AOS: 124
NUMBER OF SYMMETRY AOS: 117
NUMBER OF CONTRACTIONS: 51 ( 51A )
NUMBER OF CORE ORBITALS: 15 ( 15A )
NUMBER OF VALENCE ORBITALS: 10 ( 10A )
NUCLEAR REPULSION ENERGY 66.62738831
Basis set: MP2FIT
Basis size: 198
Attributes:
Sphericals: T
Basis set: JKFIT
Basis size: 273
Attributes:
Sphericals: T
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1
1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 2 1 1 2 1 2
Eigenvalues of metric
1 0.162E-01 0.268E-01 0.473E-01 0.516E-01 0.708E-01 0.870E-01
0.878E-01 0.954E-01
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.38 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700
T V H0
H01 AOSYM SMH MOLCAS OPER
2 4 0.44 700 1000 2100 6000
GEOM BASIS RHF
DOMAINS
PROGRAMS * TOTAL INT LMP2 HF INT
CPU TIMES * 3.83 0.14 0.09 3.23 0.21
REAL TIME * 10.84 SEC
DISK USED * 22.62 MB
SF USED * 0.62 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 23+ 23-
NUMBER OF ELECTRONS: 23+ 23- SPACE SYMMETRY=* SPIN
SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-09 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-12 THRAO_EXCH=
1.0D-12 THRMO= 1.0D-11 THRPROD= 1.0D-11 THRASM= 1.0D-11
THR2HLF= 1.0D-11
Molecular orbital dump at record 2101.2
ITERATION DDIFF GRAD ENERGY
2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -2647.80195480 2236.617131
-0.579878 0.717283 0.000000 0 0.1 0.1 diag
2 0.000D+00 0.329D-02 -2647.80953108 2236.273058
-0.553763 0.380249 0.000000 1 0.1 0.1 diag
3 0.677D-02 0.939D-03 -2647.81035169 2236.151577
-0.545570 0.293021 0.000000 2 0.1 0.3 diag
4 0.215D-02 0.284D-03 -2647.81042775 2236.141962
-0.543702 0.252273 0.000000 3 0.1 0.3 diag
5 0.676D-03 0.108D-03 -2647.81043540 2236.121385
-0.541720 0.244289 0.000000 4 0.1 0.4 diag
6 0.268D-03 0.329D-04 -2647.81043588 2236.123826
-0.541786 0.243014 0.000000 5 0.0 0.5 diag
7 0.631D-04 0.523D-05 -2647.81043589 2236.123116
-0.541702 0.242866 0.000000 6 0.1 0.5 diag
8 0.916D-05 0.120D-05 -2647.81043589 2236.123225
-0.541681 0.242897 0.000000 7 0.0 0.6 orth
9 0.221D-05 0.266D-06 -2647.81043589 2236.123180
-0.541678 0.242905 0.000000 7 0.1 0.6 diag
10 0.673D-06 0.333D-07 -2647.81043589 2236.123195
-0.541677 0.242906 0.000000 0 0.1 0.7 orth
Final occupancy: 23
!RHF STATE 1.1 Energy -2647.810435894337
Nuclear energy 66.62738831
One-electron energy -3832.49942186
Two-electron energy 1118.06159765
Virial quotient -1.00034638
!RHF STATE 1.1 Dipole moment -0.54167729 0.24290600
0.00000000
Dipole moment /Debye -1.37671616 0.61736504
0.00000000
Orbital energies:
1.1 2.1 3.1 4.1
5.1 6.1 7.1 8.1 9.1 10.1
-489.791010 -64.923798 -58.280722 -58.280640 -58.280634
-20.365888 -9.554087 -7.161927 -7.161109 -7.161058
11.1 12.1 13.1 14.1 15.1
16.1 17.1 18.1 19.1 20.1
-2.760991 -2.760663 -2.760605 -2.759816 -2.759816
-1.137678 -0.683699 -0.505795 -0.381068 -0.309750
21.1 22.1 23.1 24.1 25.1
-0.138465 -0.134667 -0.134228 0.358436 0.505928
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.38 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1700
T V H0
H01 AOSYM SMH MOLCAS OPER
2 5 0.54 700 1000 2100
6000 2101
GEOM BASIS RHF
DOMAINS RHF
PROGRAMS * TOTAL HF INT LMP2 HF INT
CPU TIMES * 4.54 0.71 0.14 0.09 3.23 0.21
REAL TIME * 12.46 SEC
DISK USED * 23.70 MB
SF USED * 0.62 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Input parameters for LOCAL:
LOCAL = -1.000000
SAVDOM = 6000.20
RESTDOM = 6000.20
INTERACT = 1.000000
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner,
1991, M. Deegan, P.J. Knowles, 1992
Local implementation by C. Hampel and
H.-J. Werner, 1996
M. Schuetz, G. Hetzer, and H.-J.
Werner, 1999
Basis set CC-PVDZ/MP2FIT generated. Number of basis functions: 198
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
Number of core orbitals: 15 ( 15 )
Number of closed-shell orbitals: 8 ( 8 )
Number of external orbitals: 28 ( 28 )
Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL
(state 1.1)
Local correlation treatment
===========================
LOCAL=4 IBASO=0 NONORM=2 IDLCOR=2 KEEPCORE=1 SKIPD=3 LOCSNG=0
LOCMUL=0 CANBLK=0 SHELLPERM=F
Thresholds:
THRLOC= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check)
THRGAP= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check)
THRLOCT=1.00D-06 (Smallest allowed eigenvalue in domain redundancy
check of triples)
THRGAPT=1.00D-06 (Minimum eigenvalue gap in domain redundancy check of
triples)
THRORB= 1.00D-06 (Norm of projected orbitals)
THRMP2= 1.00D-08 (Neglect of small Fock matrix elements)
Orbital domain selection criteria:
CHGFRAC= 0.980 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.400
CHGMIN_PAIRS= 0.200 MERGEDOM=0 CANBLK=0
Weak and distant pair selection criteria:
RCLOSE= 1.000 RWEAK= 3.000 RDIST= 8.000 RVDIST=15.000
KEEPCLS=0 MP4CLS=0
ERROR IN CCREST_LOC: INCONSISTENT VALUES FOR KEEPCORE: 1 0
Note that KEEPCORE=1 is required in gradient calculations
More information about the Molpro-user
mailing list