Restoring ACPF wave function as a guess
Paul Fleurat-Lessard
fleurat at lcp.u-psud.fr
Tue Jul 4 16:56:22 BST 2000
Hi all,
I am doing ACPF after a full valence CASSCF, I decided to
select (for a first study) only the references that have a weight higher
than 0.05 in that full valence space.
I saved my wavefunction (and the internal conf) after the ACPF
calculation by : save,5000.3,5100.3
I now want to do the ACPF on the reference with a weight higher
than 0.01. I thought it could save me a lot of time using the formerly
saved wavefunction as a guess. But, when I use the : start,5000.3,5100.3
Molpro reads the saved wavefunction BUT do NOT optimize the it in the
new (and bigger) reference space.
Do you have any idea to mqke Molpro undestand that I want to work
in the NEW reference space ?
(I joined the output to make things as clear as possible, sorry
for that big file :-) )
-------------------------------------------------------------------------
Fleurat-Lessard Paul ** fleurat at lcp.u-psud.fr **
Laboratoire de chimie theorique, Batiment 490, | Tel : 01.69.15.44.38
Universite de Paris XI, 91405 Orsay cedex, FRANCE | Fax : 01.69.15.44.47
_________________________________________________________________________
Including file /usr/local/scf/molpro2000.1/bin/molproi.rc
***,CrH4 HS PC, en D2h
memory,24,m
file,3,essai_acpf.res,new
DMH = 1.6761 angs
theta = 90 degree
phi = 45.000000000000 degree
gprint,orbital=5
geometry={ANGSTROM;Cr;
X,1,1.0;
H,1,dMH,2, theta;
H,1,dMH,2, theta , 3,90.;
H,1,dMH,2, theta , 4, 90.;
H,1,dMH,2, theta , 5,90.}
basis,Cr=Wachters,H=VDZ
hf
start,ho
occ,5,3,3,0,2,1,1,0
closed,5,3,3,0,2,0,0,0
wf,28,4,2
orbit,3500.3
LCAS:
mcscf
start,3500.3
occ,7,3,3,1,2,1,1,0
closed,3,2,2,0,2,0,0,0
save,ref=4500.3
wf,28,4,2
natorb,3500.3,ci,print
if (ITERATIONS.lt.0) goto,lCAS:
acpf
orbit,3500.3
occ,7,3,3,1,2,1,1,0
closed,3,2,2,0,2,0,0,0
wf,28,4,2
select,4500.3,,0.05
save,5000.3,5100.3
! ACPF with conf > 0.01, using the saved wavefunction as a guess
acpf
start,5000.3,5100.3
occ,7,3,3,1,2,1,1,0
closed,3,2,2,0,2,0,0,0
wf,28,4,2
select,4500.3,,0.01
! ACPF with conf > 0.01, NOT using the saved wavefunction
acpf
occ,7,3,3,1,2,1,1,0
closed,3,2,2,0,2,0,0,0
wf,28,4,2
select,4500.3,,0.01
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2000.1 linked 18 Jan 2000 15:19:39
**********************************************************************************************************************************
LABEL * CRH4 HS PC, EN D2H
Linux-2.2.5-15smp/ra.lcp.u-psud.fr(i686) 32 bit Version DATE: 4-Jul-00 TIME: 17:35:10
**********************************************************************************************************************************
Modules: direct
**********************************************************************************************************************************
Variable memory set to 24000000 words, buffer space 158000 words
PERMANENT FILE 13 NAME: ESSAI_ACPF.RES ASSIGNED.
SETTING DMH = 1.67610000 ANGS
SETTING THETA = 90.00000000 DEGREE
SETTING PHI = 45.00000000 DEGREE
Using spherical harmonics
Library entry Cr S W140905 selected for orbital group 1
Library entry Cr P W140905 selected for orbital group 1
Library entry Cr D W140905 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
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Symmetric top, Order of principal axis = 4
Symmetry elements: X,Y,Z
Rotational constants: 89.2385946 89.2385946 44.6192973 GHz
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 CR 24.00 0.000000000 0.000000000 0.000000000
2 H 1.00 3.167369729 0.000000000 0.000000000
3 H 1.00 -3.167369729 0.000000000 0.000000000
4 H 1.00 0.000000000 3.167369729 0.000000000
5 H 1.00 0.000000000 -3.167369729 0.000000000
Bond lengths in Bohr (Angstrom)
1--2 3.167369729 1--3 3.167369729 1--4 3.167369729 1--5 3.167369729
(1.676100000) (1.676100000) (1.676100000) (1.676100000)
Bond angles
2--1--3 180.00000000 2--1--4 90.00000000 2--1--5 90.00000000 3--1--4 90.00000000
3--1--5 90.00000000 4--1--5 180.00000000
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 99
NUMBER OF SYMMETRY AOS: 94
NUMBER OF CONTRACTIONS: 58 ( 20Ag + 9B3u + 9B2u + 5B1g + 7B1u + 4B2g + 4B3g + 0Au )
NUMBER OF CORE ORBITALS: 9 ( 3Ag + 2B3u + 2B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 10 ( 5Ag + 1B3u + 1B2u + 1B1g + 0B1u + 1B2g + 1B3g + 0Au )
NUCLEAR REPULSION ENERGY 31.51776889
PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-13)
CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-11)
Eigenvalues of metric
1 0.200E-01 0.429E-01 0.508E-01 0.515E-01 0.105E+00 0.107E+00 0.166E+00 0.252E+00
2 0.283E-01 0.868E-01 0.141E+00 0.449E+00 0.939E+00 0.986E+00 0.134E+01 0.194E+01
3 0.283E-01 0.868E-01 0.141E+00 0.449E+00 0.939E+00 0.986E+00 0.134E+01 0.194E+01
4 0.232E+00 0.660E+00 0.990E+00 0.117E+01 0.195E+01
5 0.327E-01 0.170E+00 0.545E+00 0.998E+00 0.999E+00 0.138E+01 0.287E+01
6 0.254E+00 0.728E+00 0.111E+01 0.190E+01
7 0.254E+00 0.728E+00 0.111E+01 0.190E+01
Time for two-electron integrals: 2.57 SEC
199049 INTEGRALS WRITTEN OUT IN 49 RECORDS ON RECORD 1290 OF FILE 1
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 219264 BUFFER LENGTH: 12288
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 219264 RECORD LENGTH: 65536
Memory used in sort: 0.30 MW
SORT1 READ 199049 AND WROTE 213043 INTEGRALS IN 5 RECORDS. CPU TIME: 0.55 SEC, REAL TIME: 0.55 SEC
SORT2 READ 213043 AND WROTE 219264 INTEGRALS IN 18 RECORDS. CPU TIME: 0.14 SEC, REAL TIME: 0.14 SEC
FILE SIZES: FILE 1: 3.9 MBYTE, FILE 4: 2.6 MBYTE, TOTAL: 6.5 MBYTE
1.769 MB written to integral file
OPERATOR DM FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 16 3.87 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700
H01 AOSYM SMH MOLCAS ERIS OPER
3 4 0.00 500 600 700 1000
BASINP GEOM BASIS
PROGRAMS * INT
CPU TIMES * 3.38
REAL TIME * 0 MIN, 4.12 SEC CPU TIME * 0 MIN, 3.72 SEC I/O TIME * 0 MIN, 9.64 SEC
DISK USED * 6.50 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 15+ 13- SPACE SYMMETRY=4 SPIN SYMMETRY=Triplet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
NUMBER OF CLOSED-SHELL ORBITALS: 13 ( 5 3 3 0 2 0 0 )
NUMBER OF OPEN-SHELL ORBITALS: 2 ( 0 0 0 0 0 1 1 )
Unimplemented atom: CR No density guess
Molecular orbital dump at record 3500.3
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000E+00 0.000E+00 -902.39979200 1511.306640 0.000000 0.000000 0.000000 0
2 0.000E+00 0.183E+01 -1038.09651897 999.108853 0.000000 0.000000 0.000000 0
3 0.599E+00 0.214E+00 -1044.97308563 861.267311 0.000000 0.000000 0.000000 1
4 0.186E+00 0.167E+00 -1045.18423257 828.109809 0.000000 0.000000 0.000000 1
5 0.533E-01 0.426E-01 -1045.24314353 843.366155 0.000000 0.000000 0.000000 2
6 0.211E-01 0.152E-01 -1045.26084364 837.789733 0.000000 0.000000 0.000000 3
7 0.753E-02 0.497E-02 -1045.27279207 837.827794 0.000000 0.000000 0.000000 4
8 0.891E-02 0.270E-02 -1045.27848530 837.734162 0.000000 0.000000 0.000000 5
9 0.832E-02 0.806E-03 -1045.27880002 837.578768 0.000000 0.000000 0.000000 6
10 0.181E-02 0.259E-03 -1045.27882074 837.695404 0.000000 0.000000 0.000000 7
11 0.434E-03 0.145E-03 -1045.27882421 837.677352 0.000000 0.000000 0.000000 8
12 0.317E-03 0.358E-04 -1045.27882468 837.697961 0.000000 0.000000 0.000000 8
13 0.103E-03 0.124E-04 -1045.27882470 837.693210 0.000000 0.000000 0.000000 8
14 0.150E-04 0.441E-06 -1045.27882470 837.693263 0.000000 0.000000 0.000000 7
15 0.109E-05 0.132E-06 -1045.27882470 837.693222 0.000000 0.000000 0.000000 0
Final alpha occupancy: 5 3 3 0 2 1 1
Final beta occupancy: 5 3 3 0 2 0 0
!RHF STATE 1.4 ENERGY -1045.27882470
Nuclear energy 31.51776889
One-electron energy -1495.64320473
Two-electron energy 418.84661114
Virial quotient -0.99976987
!RHF STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000
ELECTRON ORBITALS
=================
**** Deleted to save space *****
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 16 3.87 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700
H01 AOSYM SMH MOLCAS ERIS OPER
3 5 0.37 500 600 700 1000 3500
VAR BASINP GEOM BASIS RHF
PROGRAMS * HF-SCF INT
CPU TIMES * 0.29 3.38
REAL TIME * 0 MIN, 4.67 SEC CPU TIME * 0 MIN, 4.01 SEC I/O TIME * 0 MIN,47.55 SEC
DISK USED * 6.50 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 9 ( 3 2 2 0 2 0 0 0 )
Number of active orbitals: 9 ( 4 1 1 1 0 1 1 0 )
Number of external orbitals: 40 ( 13 6 6 4 5 3 3 0 )
State symmetry 1
Number of electrons: 10 Spin symmetry=Triplet Space symmetry=4
Number of states: 1
Number of CSFs: 964
Storage for configuration lists 3672, coupling coefficients 115186, address lists 22576
Molecular orbitals read from record 3500.3 Type=RHF/CANONICAL (state 1.4)
Wavefunction dump at record 3500.3
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Eigenvalues of redundancy matrix
1- 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Number of orbital rotations 163 ( 16 Core/Active 73 Core/Virtual 0 Active/Active 74 Active/Virtual)
Total number of variables = 1127
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 48 15 0 -1045.31642377 -1045.34593785 -0.02951408 0.04700366 0.00000020 0.00595005 0.10E+01 5.38
2 38 12 0 -1045.34654068 -1045.34679763 -0.00025695 0.00876831 0.00000000 0.00018862 0.28E+00 10.39
3 25 10 0 -1045.34681107 -1045.34681530 -0.00000423 0.00014694 0.00000530 0.00002003 0.56E-01 14.54
4 28 7 0 -1045.34681534 -1045.34681534 0.00000000 0.00000664 0.00000253 0.00000316 0.13E-02 17.88
5 27 4 0 -1045.34681534 -1045.34681534 0.00000000 0.00000161 0.00000051 0.00000078 0.19E-04 19.70
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.34E-06
First order density matrix for state 1.4 saved on record 3500.3 (density set 1)
Results for state 1.4
---------------------
!MC STATE 1.4 ENERGY -1045.34681534
Nuclear energy 31.51776889
Kinetic energy 1045.67825432
One electron energy -1496.31902112
Two electron energy 419.45443689
Virial ratio 1.99968304
!MC STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
NATURAL ORBITALS
----------------
*** Deleted to save space ***
Natural orbital dump at molpro section 3500.3 (Orbital set 2)
CI vector
---------
2200 2 2 0 + + 0.9588503
2020 2 2 0 + + -0.1536502
2++0 2 2 0 - + -0.1000117
2220 2 0 0 + + -0.0796185
2220 0 2 0 + + -0.0796185
+-+- 2 2 0 + + -0.0780200
2++0 2 2 0 + - -0.0707190
++-- 2 2 0 + + 0.0691329
22+- 0 2 0 + + -0.0641301
22+- 2 0 0 + + 0.0641301
TOTAL ENERGIES -1045.34681534
Orbital configurations saved on 4500.3
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 17 3.87 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700 1380
H01 AOSYM SMH MOLCAS ERIS OPER JKOP
3 6 0.37 500 600 700 1000 3500 4500
VAR BASINP GEOM BASIS MCSCF COEFF
PROGRAMS * MCSCF HF-SCF INT
CPU TIMES * 21.20 0.29 3.38
REAL TIME * 0 MIN,26.80 SEC CPU TIME * 0 MIN,25.20 SEC I/O TIME * 1 MIN,51.39 SEC
DISK USED * 6.50 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
8 Reference configurations selected from 4500.3 for reference state 1 with threshold 0.050000
Squared Norm of selected configurations 0.9899138526
orbital 7 has always the same occupancy 0
ACPF calculation, internal factor= 1.00000 external factor= 0.20000
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Maximum shell in reference space 3
Maximum shell inside CICON 6
Maximum number of shells reduced from 6 to 5
Maximum number of spin couplings: 90
Reference space: 8 conf 22 CSFs
N elec internal: 1092 conf 3595 CSFs
N-1 el internal: 554 conf 3274 CSFs
N-2 el internal: 137 conf 1349 CSFs
Number of electrons in valence space: 10
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 9 ( 3 2 2 0 2 0 0 )
Number of active orbitals: 9 ( 4 1 1 1 0 1 1 )
Number of external orbitals: 40 ( 13 6 6 4 5 3 3 )
Molecular orbitals read from record 3500.3 Type=MCSCF/NATURAL (state 1.4)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -1045.33589975
Number of blocks in overlap matrix: 22 Smallest eigenvalue: 0.20E-01
Number of N-2 electron functions: 61
Number of N-1 electron functions: 3274
Number of internal configurations: 458
Number of singly external configurations: 16502
Number of doubly external configurations: 6834
Total number of contracted configurations: 23794
Total number of uncontracted configurations: 162602
Diagonal Coupling coefficients finished. Storage: 176232 words, CPU-Time: 0.16 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 128799 words, CPU-time: 0.01 seconds.
ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -1045.33589975 0.00000000 -0.13038559 0.35E-01 0.21E-01 1.78
2 1 1 1.05465408 -0.13714258 -1045.47304233 -0.13714258 -0.00676886 0.21E-02 0.11E-02 22.80
3 1 1 1.06391504 -0.14446035 -1045.48036010 -0.00731777 -0.00056808 0.21E-03 0.11E-03 43.73
4 1 1 1.06693442 -0.14514242 -1045.48104217 -0.00068207 -0.00012354 0.55E-04 0.26E-04 64.89
5 1 1 1.06826062 -0.14531365 -1045.48121340 -0.00017123 -0.00004274 0.15E-04 0.11E-04 85.99
6 1 1 1.06865154 -0.14537131 -1045.48127105 -0.00005766 -0.00001129 0.34E-05 0.29E-05 106.88
7 1 1 1.06873448 -0.14538548 -1045.48128523 -0.00001417 -0.00000259 0.88E-06 0.57E-06 127.75
8 1 1 1.06878677 -0.14538891 -1045.48128865 -0.00000343 -0.00000070 0.22E-06 0.16E-06 148.60
9 1 1 1.06880844 -0.14538980 -1045.48128954 -0.00000089 -0.00000020 0.60E-07 0.50E-07 169.37
10 1 1 1.06882087 -0.14539006 -1045.48128981 -0.00000026 -0.00000007 0.19E-07 0.22E-07 191.09
11 1 1 1.06883251 -0.14539016 -1045.48128990 -0.00000009 -0.00000003 0.65E-08 0.62E-08 212.27
12 1 1 1.06884126 -0.14539019 -1045.48128994 -0.00000004 -0.00000001 0.22E-08 0.30E-08 233.13
=====================================
Analysis of CPU times by interactions
-------------------------------------
I S P
I 1.1%
S 0.7% 27.8%
P 0.3% 65.8% 1.6%
Initialization: 0.6%
Other: 2.1%
Total CPU: 233.1 seconds
=====================================
Wavefunction saved on 5000.3
Internal configurations saved on 5100.3
Reference coefficients greater than 0.0500000
---------------------------------------------
2200220++ 0.9297985
2020220++ -0.1262363
2++0220-+ -0.0891651
2220200++ -0.0863323
2220020++ -0.0863322
+-+-220++ -0.0731837
++--220++ 0.0661017
22+-200++ 0.0657642
22+-020++ -0.0657634
2++0220+- -0.0630493
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 0.96170954
Energy contributions of configuration classes
Class Norm ECORR1 ECORR2
---------------------------------------------------
Internals 0.01157699 -0.01005278 -0.01144474
Singles 0.04344466 -0.06444584 -0.06407594
Pairs 0.02619357 -0.07089090 -0.06986951
Total 1.08121523 -0.14538952 -0.14539019
---------------------------------------------------
ACPF density matrix scaling factor= 1.054325
Reference energy -1045.33589975
Nuclear energy 31.51776889
Kinetic energy 1045.92847191
One electron energy -1496.39464282
Two electron energy 419.39558399
Virial quotient -0.99957245
Correlation energy -0.14539019
!ACPF STATE 1.4 ENERGY -1045.48128994
!ACPF STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 17 3.87 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700 1380
H01 AOSYM SMH MOLCAS ERIS OPER JKOP
3 8 0.60 500 600 700 1000 3500 4500 5000 5100
VAR BASINP GEOM BASIS MCSCF COEFF MRCI MRCI
PROGRAMS * ACPF MCSCF HF-SCF INT
CPU TIMES * 230.29 21.20 0.29 3.38
REAL TIME * 4 MIN,28.18 SEC CPU TIME * 4 MIN,15.49 SEC I/O TIME * 4 MIN,15.24 SEC
DISK USED * 7.15 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
28 Reference configurations selected from 4500.3 for reference state 1 with threshold 0.010000
Squared Norm of selected configurations 0.9993808831
ACPF calculation, internal factor= 1.00000 external factor= 0.20000
Wavefunction restored from record 5000.3 to file 7
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Maximum shell in reference space 3
Maximum shell inside CICON 6
Maximum number of shells reduced from 6 to 5
Maximum number of spin couplings: 90
Reference space: 8 conf 22 CSFs <---- Even though it said
28 references configurations selected, now it is just 8 (as in the
previously saved ACPF !)
N elec internal: 1092 conf 3595 CSFs
N-1 el internal: 554 conf 3274 CSFs
N-2 el internal: 137 conf 1349 CSFs
Number of electrons in valence space: 10
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 9 ( 3 2 2 0 2 0 0 )
Number of active orbitals: 9 ( 4 1 1 1 0 1 1 )
Number of external orbitals: 40 ( 13 6 6 4 5 3 3 )
Molecular orbitals read from record 3500.3 Type=MCSCF/NATURAL (state 1.4)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -1045.33589975
Number of blocks in overlap matrix: 22 Smallest eigenvalue: 0.20E-01
Number of N-2 electron functions: 61
Number of N-1 electron functions: 3274
Number of internal configurations: 458
Number of singly external configurations: 16502
Number of doubly external configurations: 6834
Total number of contracted configurations: 23794
Total number of uncontracted configurations: 162602
Diagonal Coupling coefficients finished. Storage: 176246 words, CPU-Time: 0.16 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 128813 words, CPU-time: 0.01 seconds.
ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
2 1 1 1.06884105 -0.14539019 -1045.48128994 -0.14539019 -0.00000001 0.25E-08 0.30E-08 22.69
3 1 1 1.06884315 -0.14539020 -1045.48128995 -0.00000001 0.00000000 0.10E-08 0.11E-08 43.44
=====================================
Analysis of CPU times by interactions
-------------------------------------
I S P
I 2.0%
S 0.7% 26.9%
P 0.2% 63.8% 1.5%
Initialization: 3.0%
Other: 1.8%
Total CPU: 43.4 seconds
=====================================
Reference coefficients greater than 0.0500000
---------------------------------------------
2200220++ 0.9297957
2020220++ -0.1262389
2++0220-+ -0.0891658
2220020++ -0.0863311
2220200++ -0.0863310
+-+-220++ -0.0731857
++--220++ 0.0661005
22+-200++ 0.0657659
22+-020++ -0.0657653
2++0220+- -0.0630498
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 0.96170745
Energy contributions of configuration classes
Class Norm ECORR1 ECORR2
---------------------------------------------------
Internals 0.01157961 -0.01005344 -0.01144519
Singles 0.04344621 -0.06444633 -0.06407591
Pairs 0.02619411 -0.07089030 -0.06986910
Total 1.08121993 -0.14539007 -0.14539020
---------------------------------------------------
ACPF density matrix scaling factor= 1.054327
Reference energy -1045.33589975
Nuclear energy 31.51776889
Kinetic energy 1045.92846270
One electron energy -1496.39475687
Two electron energy 419.39569803
Virial quotient -0.99957246
Correlation energy -0.14539020
!ACPF STATE 1.4 ENERGY -1045.48128995
!ACPF STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 17 3.87 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700 1380
H01 AOSYM SMH MOLCAS ERIS OPER JKOP
3 8 0.73 500 600 700 1000 3500 4500 5000 5100
VAR BASINP GEOM BASIS MCSCF COEFF MRCI MRCI
PROGRAMS * ACPF ACPF MCSCF HF-SCF INT
CPU TIMES * 44.02 230.29 21.20 0.29 3.38
REAL TIME * 5 MIN,12.52 SEC CPU TIME * 4 MIN,59.52 SEC I/O TIME * 4 MIN,41.56 SEC
DISK USED * 7.15 MB
**********************************************************************************************************************************
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
********** For comparaison, I put here the ACPF calculations without using
the save wavefunction **********
28 Reference configurations selected from 4500.3 for reference state 1 with threshold 0.010000
Squared Norm of selected configurations 0.9993808831
ACPF calculation, internal factor= 1.00000 external factor= 0.20000
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Maximum shell in reference space 3
Maximum shell inside CICON 6
Maximum number of shells reduced from 6 to 5
Maximum number of spin couplings: 90
Reference space: 28 conf 82 CSFs
N elec internal: 1988 conf 5869 CSFs
N-1 el internal: 1324 conf 7056 CSFs
N-2 el internal: 395 conf 3838 CSFs
Number of electrons in valence space: 10
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 9 ( 3 2 2 0 2 0 0 )
Number of active orbitals: 9 ( 4 1 1 1 0 1 1 )
Number of external orbitals: 40 ( 13 6 6 4 5 3 3 )
Molecular orbitals read from record 3500.3 Type=MCSCF/NATURAL (state 1.4)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -1045.34576631
Number of blocks in overlap matrix: 26 Smallest eigenvalue: 0.18E-01
Number of N-2 electron functions: 79
Number of N-1 electron functions: 7056
Number of internal configurations: 699
Number of singly external configurations: 34758
Number of doubly external configurations: 8742
Total number of contracted configurations: 44199
Total number of uncontracted configurations: 444786
Diagonal Coupling coefficients finished. Storage: 233646 words, CPU-Time: 0.66 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 132363 words, CPU-time: 0.01 seconds.
ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -1045.34576631 0.00000000 -0.12720574 0.34E-01 0.20E-01 2.62
2 1 1 1.05516901 -0.12950189 -1045.47526820 -0.12950189 -0.00598278 0.15E-02 0.11E-02 46.78
3 1 1 1.06446554 -0.13597194 -1045.48173825 -0.00647005 -0.00046719 0.17E-03 0.71E-04 90.55
4 1 1 1.06774632 -0.13654658 -1045.48231289 -0.00057464 -0.00009100 0.39E-04 0.17E-04 134.59
5 1 1 1.06918972 -0.13668008 -1045.48244639 -0.00013350 -0.00003431 0.98E-05 0.10E-04 178.83
6 1 1 1.06967637 -0.13672423 -1045.48249053 -0.00004415 -0.00001066 0.27E-05 0.32E-05 222.61
7 1 1 1.06978825 -0.13673698 -1045.48250329 -0.00001275 -0.00000260 0.73E-06 0.70E-06 266.60
8 1 1 1.06984934 -0.13674031 -1045.48250662 -0.00000333 -0.00000076 0.22E-06 0.17E-06 310.28
9 1 1 1.06987508 -0.13674127 -1045.48250758 -0.00000096 -0.00000023 0.57E-07 0.65E-07 353.88
10 1 1 1.06989103 -0.13674157 -1045.48250787 -0.00000030 -0.00000008 0.19E-07 0.21E-07 398.03
11 1 1 1.06990240 -0.13674167 -1045.48250797 -0.00000010 -0.00000003 0.58E-08 0.11E-07 441.72
12 1 1 1.06991220 -0.13674170 -1045.48250801 -0.00000004 -0.00000001 0.27E-08 0.24E-08 485.47
=====================================
Analysis of CPU times by interactions
-------------------------------------
I S P
I 0.8%
S 0.7% 23.7%
P 0.3% 71.0% 2.0%
Initialization: 0.4%
Other: 1.2%
Total CPU: 485.5 seconds
=====================================
Reference coefficients greater than 0.0500000
---------------------------------------------
2200220++ 0.9276459
2020220++ -0.1260270
2++0220-+ -0.0895493
2220200++ -0.0859106
2220020++ -0.0859106
+-+-220++ -0.0742140
22+-200++ 0.0668309
22+-020++ -0.0668303
++--220++ 0.0664670
2++0220+- -0.0633211
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 0.96526965
Energy contributions of configuration classes
Class Norm ECORR1 ECORR2
---------------------------------------------------
Internals 0.00312386 -0.00102045 -0.00142321
Singles 0.04375338 -0.06521886 -0.06529688
Pairs 0.02637722 -0.07050238 -0.07002161
Total 1.07325446 -0.13674169 -0.13674170
---------------------------------------------------
ACPF density matrix scaling factor= 1.055159
Reference energy -1045.34576631
Nuclear energy 31.51776889
Kinetic energy 1045.93116612
One electron energy -1496.41365208
Two electron energy 419.41337518
Virial quotient -0.99957104
Correlation energy -0.13674170
!ACPF STATE 1.4 ENERGY -1045.48250801
!ACPF STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 17 3.87 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700 1380
H01 AOSYM SMH MOLCAS ERIS OPER JKOP
3 8 0.73 500 600 700 1000 3500 4500 5000 5100
VAR BASINP GEOM BASIS MCSCF COEFF MRCI MRCI
PROGRAMS * ACPF ACPF ACPF MCSCF HF-SCF INT
CPU TIMES * 482.51 44.02 230.29 21.20 0.29 3.38
REAL TIME * 13 MIN,37.90 SEC CPU TIME * 13 MIN, 2.04 SEC I/O TIME * 8 MIN,19.63 SEC
DISK USED * 9.15 MB
**********************************************************************************************************************************
ACPF ACPF ACPF MCSCF HF-SCF
-1045.48250801 -1045.48128995 -1045.48128994 -1045.34681534 -1045.27882470
**********************************************************************************************************************************
Variable memory released
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