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MCSCF - strange lack of convergence

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11 months 1 week ago - 11 months 1 week ago #1020 by marcingronowski
Dear developers and users of MRCC

I use MRCCSD. The initial step is MCSCF calculations. Unfortunately, I observed unusual convergence. From iteration 30 to scfmxait (more than 200), there is no significant changes in any of the printed parameters. Gradient norm is constant, RMS of any of densities is 0, energy is converged (within 10^-11 Hartree), each iteration is composed of 4 microiterations (the printed "Norm of the residual vector" are identical in every iterations). I tested different qscf algorithms, but the behavior was similar.
Do you have any suggestions, how to solve this problem?

Below, you can found crucial part of the outputs:

**********************************************************************
MRCC program system
**********************************************************************
(...)
Release date: February 22, 2020
(...)
Input file:
(...)
basis=aug-cc-pVDZ
calc=CCSD
ccprog=mrcc
scftype=mcscf

occ=7,3,2,0/6,2,2,0
docc=5,1,1,0
mact=3,2,2,0
mem=15123MB
mult=3
charge=0
core=6
cctol=8
scftol=8
ccmaxit=3
maxmicroit=444
scfmaxit=222
verbosity=3
qscf=AugHessL

unit=bohr
geom
Al
F 1 R

R=3.1
(...)
Checking keyword combinations...

Warning! scfalg has been set to disk!
Keywords:

active=none
agrid=ld0006-ld0590
basis=aug-cc-pvdz
basis_sm=none
basopt=off
bfbasis=none
bfgsmem=10
bfgstol=1.0d-3
bpcompo=0.985
bpcompv=0.98
bpdfo=0.985
bpocc=0.985
bppdo=0.985
bppdv=0.98
bpedo=0.985
bpedv=0.98
calc=ccsd
ccmaxit=3
ccprog=mrcc
ccsdalg=disk
ccsdmkl=seq
ccsdrest=off
ccsdthreads=2
cctol=8
charge=0
cialg=disk
ciguess=off
cmpgrp=auto
core=6
corembed=off
csapprox=off
dboc=off
dendec=cholesky
dens=0
dfalg=invsqrt
dfbasis_cor=none
dfbasis_scf=none
dfintran=ovirt
dft=off
dhexc=adc(2)
diag=david
docc=5,1,1,0
domrad=10.d0
drpaalg=fit
dual=off
ecp=auto
edisp=off
edisp_embed=off
embed=off
epert=none
eps=0.975
excrad=0.d0
excrad_fin=0.000000000D+00
fmm=off
fmmord=8
freq=off
gauss=spher
geom=zmat
gopt=off
ghost=none
gtol=7
grdens=off
grtol=10
hamilton=dc
iface=none
intalg=auto
itol=12
laptol=1.d-2
lccoporder=trffirst
lcorthr=normal
lccrest=off
lmp2dens=on
lnoepso=0.d0
lnoepsv=1e-6
localcc=off
localcorrsymm=off
locintrf=disk
mact=3,2,2,0
maxact=off
maxdim=100
maxex=0
maxmicroit=444
mcscfiguess=hf
mem=15123mb
molden=on
mpitasks=1
mulmet=0
mult=3
nacto=0
nactv=0
naf_cor=off
naf_scf=off
nafalg=albe
naftyp=
nchol=auto
ndeps=1e-3
nstate=1
nsing=0
ntrip=0
occ=7,3,2,0/6,2,2,0
oniom=off
oniom_eechg=off
oniom_pcm=off
optalg=
optmaxit=50
optetol=1e-6
optex= 0
optgtol=1e-4
optstol=1e-3
orblocc=off
orbloce=off
orbloco=off
orblocv=off
orblocguess=cholesky
osveps=1e-3
ovirt=off
ovltol=1e-7
ovosnorb=80.0
pcm=off
popul=off
pressure=100000
pssp=off
ptfreq=0.0
ptthreads=2
qscf=aughessl
qmmm=off
redcost_exc=off
redcost_tddft=off
refdet=none
rest=0
rgrid=log3
rohfcore=semicanonical
rohftype=standard
scfalg=disk
scfdamp=off
scfdiis=on
scfdiis_end=222
scfdiis_start=1
scfdiis_step=1
scfdtol=9
scfext=10
scfguessdens=
scfiguess=sad
scflshift=off
scfmaxit=222
scftype=mcscf
scftol=8
scspe=1.d0
scsph=1.d0
scsps=1.2d0
scspt=0.33333333333333
scspv=1.d0
spairtol=1e-4
subminp=top
symm=
talg=occ
temp=298.15
test=off
theodore=off
tlmo=0.999
tpao=0.94
tprint=off
uncontract=off
unit=bohr
usedisk=2
verbosity=3
wpairtol=0.100000000E-05
(...)
***HARTREE-FOCK ENERGY IN STEP 13 IS -341.3510748865905953 [AU]
======================================================================
ITERATION STEP 14
CPU time [min]: 0.038 Wall time [min]: 0.017

Gradient norm: 9.3244E-09
DIIS is running in this iteration step.
RMS of [F,P]: 0.00000000059385
RMS of total difference density: 0.00000000339458
RMS of open-shell difference density: 0.00000000330826
Gap [au]: 0.02293103
ALPHA OCC: 7 3 2 0
BETA OCC: 6 2 2 0

***HARTREE-FOCK ENERGY IN STEP 14 IS -341.3510748865905953 [AU]
======================================================================
ITERATION STEP 15
CPU time [min]: 0.040 Wall time [min]: 0.017

Gradient norm: 2.9582E-09
DIIS is running in this iteration step.
RMS of [F,P]: 0.00000000017015
RMS of total difference density: 0.00000000078062
RMS of open-shell difference density: 0.00000000072726
Gap [au]: 0.02293103
ALPHA OCC: 7 3 2 0
BETA OCC: 6 2 2 0

***HARTREE-FOCK ENERGY IN STEP 15 IS -341.3510748865907658 [AU]
======================================================================

SUCCESS...
THE SCF ITERATION HAS CONVERGED!

A1 B1 B2 A2
FINAL ALPHA OCC: 7 3 2 0
FINAL BETA OCC: 6 2 2 0

***FINAL HARTREE-FOCK ENERGY: -341.3510748865907658 [AU]

Orbital energies [au]:
Irrep Alpha Beta
1 A1 -58.539272 -58.539272
2 A1 -26.268441 -26.268441
3 A1 -4.936873 -4.936873
4 B2 -3.263686 -3.263686
5 A1 -3.257412 -3.257412
6 B1 -3.245565 -3.245565
7 A1 -1.539730 -1.539730
8 A1 -0.659505 -0.659505
9 B2 -0.621655 -0.621655
10 B1 -0.615614 -0.615614

11 A1 -0.228321 -0.228321
12 B1 -0.052900 -0.052900

13 B2 -0.029969 -0.029969
14 A1 0.026686 0.026686
15 A1 0.038190 0.038190
16 B1 0.041380 0.041380
17 B2 0.047525 0.047525
18 A1 0.081757 0.081757
19 A2 0.119769 0.119769
20 A1 0.123076 0.123076
21 B1 0.147438 0.147438
22 B2 0.155927 0.155927

(...)
************************ 2020-11-05 21:10:50 *************************
Executing scf...

@scfsetup: integrals taken from disk
mrcc/integ binary format
@scfsetup: calc on blockdiagonal matrices
using symmetry adapted basis
@scfsetup: diis switched on
@scfsetup: number of steps to extrapolate from 10
@scfsetup: tolerance in energy deviation 0.100000E-07
tolerance in density deviation 0.100000E-08
@scfsetup: maximum number of iterations: 222
@scfsetup: Multiconfigurational Self-Consistent Field
@scfsetup: restarting scf from MOCOEF file
@scfsetup: occupation set:
by user in MINP
@scfsetup: the forced occuapation is
@scfsetup: diis runs from iteration: 1
@scfsetup: diis runs to iteration: 222
@scfsetup: diis runs in every iteration
Allocation of 14.8 Gbytes of memory...
======================================================================
ITERATION STEP 1
CPU time [min]: 0.004 Wall time [min]: 0.004

Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 1 IS -341.3518474807635243 [AU]
======================================================================
ITERATION STEP 2
CPU time [min]: 0.015 Wall time [min]: 0.019

Gradient norm: 3.9762E-03
**********************************************************************
Calculating trust region step...
Calculating initial trial vectors...
Microiteration 1 Norm of the residual vector: 1.17611E+00
Microiteration 2 Norm of the residual vector: 4.19918E-01
Microiteration 3 Norm of the residual vector: 7.10571E-02
Microiteration 4 Norm of the residual vector: 2.00521E-01
Microiteration 5 Norm of the residual vector: 8.66194E-02
Microiteration 6 Norm of the residual vector: 2.37022E-02
Microiteration 7 Norm of the residual vector: 1.40803E-02
Microiteration 8 Norm of the residual vector: 6.88200E-03
Microiteration 9 Norm of the residual vector: 4.72811E-03
Microiteration 10 Norm of the residual vector: 4.58360E-03
Microiteration 11 Norm of the residual vector: 2.80123E-02
Microiteration 12 Norm of the residual vector: 1.68193E-01
Microiteration 13 Norm of the residual vector: 4.20448E-01
Microiteration 14 Norm of the residual vector: 1.94403E-01
Microiteration 15 Norm of the residual vector: 2.92012E-02
Microiteration 16 Norm of the residual vector: 5.91476E-03
(...)
ITERATION STEP 215
CPU time [min]: 3.987 Wall time [min]: 4.068

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36743E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 215 IS -341.4037026685221576 [AU]
======================================================================
ITERATION STEP 216
CPU time [min]: 4.001 Wall time [min]: 4.083

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36729E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 216 IS -341.4037026685221008 [AU]
======================================================================
ITERATION STEP 217
CPU time [min]: 4.016 Wall time [min]: 4.100

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36771E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 217 IS -341.4037026685221576 [AU]
======================================================================
ITERATION STEP 218
CPU time [min]: 4.030 Wall time [min]: 4.118

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36746E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 218 IS -341.4037026685221576 [AU]
======================================================================
ITERATION STEP 219
CPU time [min]: 4.044 Wall time [min]: 4.134

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36746E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 219 IS -341.4037026685221008 [AU]
======================================================================
ITERATION STEP 220
CPU time [min]: 4.058 Wall time [min]: 4.151

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36765E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 220 IS -341.4037026685221008 [AU]
======================================================================
ITERATION STEP 221
CPU time [min]: 4.072 Wall time [min]: 4.167

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36744E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 221 IS -341.4037026685221008 [AU]
======================================================================
ITERATION STEP 222
CPU time [min]: 4.086 Wall time [min]: 4.184

Gradient norm: 3.0314E-09
**********************************************************************
Calculating Newton-step...
Microiteration 1 Norm of the residual vector: 3.03142E-09
Microiteration 2 Norm of the residual vector: 1.99439E-09
Microiteration 3 Norm of the residual vector: 1.32448E-09
Microiteration 4 Norm of the residual vector: 6.36753E-10
Newton-step has converged!
**********************************************************************

RMS of occupied difference density: 0.00000000000000
RMS of active difference density: 0.00000000000000
Gap [au]: 0.00000000
*** MCSCF ENERGY IN STEP 222 IS -341.4037026685221008 [AU]
======================================================================

THE SCF ITERATION HAS NOT CONVERGED,
IN MAXIMAL NUMBER OF STEPS SET BY USER!

***FINAL MCSCF ENERGY: -341.4037026685221008 [AU]

Orbital energies [au]:
Irrep Alpha Beta
1 A1 -58.542589 -58.542589
2 A1 -26.290856 -26.290856
3 A1 -4.951024 -4.951024
4 B2 -3.266340 -3.266340
5 A1 -3.265380 -3.265380
6 B1 -3.263260 -3.263260
7 A1 -1.442978 -1.442978

8 B1 -0.120988 -0.120988
9 A1 -0.017804 -0.017804
10 B2 -0.017646 -0.017646
11 A1 -0.227284 -0.227284
12 B1 -0.646250 -0.646250
13 B2 -0.652682 -0.652682
14 A1 -0.828587 -0.828587

15 B2 0.035681 0.035681
16 A1 0.037165 0.037165
17 B1 0.050643 0.050643
18 A1 0.055315 0.055315
19 B2 0.109668 0.109668
20 A1 0.149284 0.149284
21 A2 0.149548 0.149548
22 A1 0.163179 0.163179
23 B1 0.169194 0.169194

I use the newest version of MRCC on the Linux cluster. I use MRCC as a standalone program. I installed the binary version downloaded from this webpage, and included patches for ovirt, mrcc, integ, dmrcc.

Best Regards
Marcin
Last edit: 11 months 1 week ago by marcingronowski.

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11 months 1 week ago #1021 by kallay
Dear Marcin,
Thank you for reporting this. Please download the recent patches from the download area.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: marcingronowski

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10 months 3 weeks ago #1025 by marcingronowski
Thank you very much. It works.

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