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error, ovirt, dummy atoms, DZ vs TZ

More
9 months 3 weeks ago #1041 by marcingronowski
Dear all,

I have a set of inputs to compute the CCSDT energy of Li atom. The inputs contain dummy atoms. The jobs work fine in DZ basis set (Job1 and Job2, bellow). Unfortunately, similar inputs, employing with TZ basis set instead of DZ, do not work.

The input 1b stoped before any CC iteration. The error is the following:
Indefinit Dm matrix !!!!2

The input 2b stoped before any SCF iteration. The error is the following:
forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
Image              PC                Routine            Line        Source
scf                000000000579D79B  Unknown               Unknown  Unknown
scf                00000000057C8DB1  Unknown               Unknown  Unknown
scf                00000000057C7AD5  Unknown               Unknown  Unknown
scf                0000000000405027  Unknown               Unknown  Unknown
scf                0000000000402A47  Unknown               Unknown  Unknown
scf                00000000004013DF  Unknown               Unknown  Unknown
scf                0000000000401332  Unknown               Unknown  Unknown
scf                000000000587DBF9  Unknown               Unknown  Unknown
scf                000000000040120A  Unknown               Unknown  Unknown

The behavior of the program is practically the same in both the 2020 version (with all possible patches) and the 2019 version. I use the binary version of MRCC as a standalone program.
I really appreciate any help you can provide.

Marcin

Job1: It works
basis=aug-cc-pCVDZ
calc=CCSDT
ovosnorb=75.0
ovirt=OVOS
scftype=ROHF
rohftype=semicanonical
rest=2
mem=7123MB
mult=2
symm=1
occ=2,0/1,0
charge=0
core=0
cctol=8

unit=bohr
geom=xyz
3

Li 0.0 0.0 -7.2437263424774
Na 0.0 0.0 1.8952736575226
Na 8.9607 0.0 3.8430

ghost=serialno
2-3

Job1b: (It does not work)
Release date: February 22, 2020
(...)
basis=aug-cc-pCVTZ
calc=CCSDT
ovosnorb=75.0
ovirt=OVOS
scftype=ROHF
rohftype=semicanonical
rest=2
mem=7123MB
mult=2
symm=1
occ=2,0/1,0
charge=0
core=0
cctol=8

unit=bohr
geom=xyz
3

Li 0.0 0.0 -7.2437263424774
Na 0.0 0.0 1.8952736575226
Na 8.9607 0.0 3.8430

ghost=serialno
2-3
(...)
Keywords:

active=none
agrid=ld0006-ld0590
basis=aug-cc-pcvtz
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=ccsdt
ccmaxit=50
ccprog=mrcc
ccsdalg=disk
ccsdmkl=seq
ccsdrest=off
ccsdthreads=2
cctol=8
charge=0
cialg=disk
ciguess=off
cmpgrp=auto
core=corr
corembed=off
csapprox=off
dboc=off
dendec=cholesky
dens=0
dfalg=lineq
dfbasis_cor=none
dfbasis_scf=none
dfintran=ovirt
dft=off
dhexc=adc(2)
diag=david
docc=
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=xyz
gopt=off
ghost=serialno
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=
maxact=off
maxdim=100
maxex=0
maxmicroit=100
mcscfiguess=hf
mem=7123mb
molden=on
mpitasks=1
mulmet=0
mult=2
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=2,0/1,0
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=ovos
ovltol=1e-7
ovosnorb=75.0
pcm=off
popul=off
pressure=100000
pssp=off
ptfreq=0.0
ptthreads=2
qscf=off
qmmm=off
redcost_exc=off
redcost_tddft=off
refdet=none
rest=2
rgrid=log3
rohfcore=semicanonical
rohftype=semicanonical
scfalg=auto
scfdamp=off
scfdiis=on
scfdiis_end=50
scfdiis_start=1
scfdiis_step=1
scfdtol=9
scfext=10
scfguessdens=
scfiguess=sad
scflshift=off
scfmaxit=50
scftype=rohf
scftol=8
scspe=1.d0
scsph=1.d0
scsps=1.2d0
scspt=0.33333333333333
scspv=1.d0
spairtol=1e-4
subminp=top
symm=1
talg=occ
temp=298.15
test=off
theodore=off
tlmo=0.999
tpao=0.94
tprint=off
uncontract=off
unit=bohr
usedisk=2
verbosity=2
wpairtol=0.100000000E-05
(...)
SUCCESS...
THE SCF ITERATION HAS CONVERGED!

A' A"
FINAL ALPHA OCC: 2 0
FINAL BETA OCC: 1 0

***FINAL HARTREE-FOCK ENERGY: -7.4326860573645765 [AU]

***SEMICANONICAL ROHF ENERGY: -7.4326860573645863 [AU]
(...)
Executing ovirt...

ovirt, the routine of orbital optimization and integral transformation
Tue Dec 22 14:26:59 CET 2020
virtual orbitals will be optimized using OVOS
ration of the kept virtuals(%): 75.00
Allocated memory: 7123 Mb
UHF calculation!
integral transformation: AOs --- MOs (alpha-alpha)
# of basis functions, # of int. blocks 209 3
33 %
66 %
100 %
second part
33 %
66 %
100 %
integral transformation is completed!
integral transformation: AOs
MOs (beta-beta)
# of basis functions, # of int. blocks 209 3
33 %
66 %
100 %
second part
33 %
66 %
100 %
integral transformation is completed!
integral transformation: AOs
MOs (alpha-beta)
# of basis functions, # of int. blocks 209 3
integral transformation
========================================
integral transformation is completed!
dim. of optimized basis set= 157
1 -8.377225543863196E-004 -4.356408316769463E-004
-4.333623515762874E-004 -4.334744865542781E-004 -1.704307011770336E-005
(...)
-8.157197408129639E-025 -6.464262363124835E-026 -2.149865968019880E-025
3.330797230296866E-024 2.163941819431209E-023 2.841136765383201E-022
7.179942977364259E-021

Fatal error in ovirt.
Program will stop.









Job2: It works
basis=aug-cc-pCVDZ
calc=CCSDT
ovosnorb=80.0
ovirt=OVOS
scftype=ROHF
rohftype=semicanonical
rest=2
mem=7123MB
mult=2
symm=1
occ=2,0/1,0
charge=0
core=0
cctol=8

unit=bohr
geom=xyz
3

Li 0.0 0.0 -7.2437263424774
Na 0.0 0.0 1.8952736575226
Na 8.9607 0.0 3.8430

ghost=serialno
2-3


Job2b: It does not work
Release date: February 22, 2020
(...)
basis=aug-cc-pCVTZ
calc=CCSDT
ovosnorb=80.0
ovirt=OVOS
scftype=ROHF
rohftype=semicanonical
rest=2
mem=7123MB
mult=2
symm=1
occ=2,0,/1,0
charge=0
core=0
cctol=8

unit=bohr
geom=xyz
3

Li 0.0 0.0 -7.2437263424774
Na 0.0 0.0 1.8952736575226
Na 8.9607 0.0 3.8430

ghost=serialno
2-3
(...)
Keywords:

active=none
agrid=ld0006-ld0590
basis=aug-cc-pcvtz
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=ccsdt
ccmaxit=50
ccprog=mrcc
ccsdalg=disk
ccsdmkl=seq
ccsdrest=off
ccsdthreads=2
cctol=8
charge=0
cialg=disk
ciguess=off
cmpgrp=auto
core=corr
corembed=off
csapprox=off
dboc=off
dendec=cholesky
dens=0
dfalg=lineq
dfbasis_cor=none
dfbasis_scf=none
dfintran=ovirt
dft=off
dhexc=adc(2)
diag=david
docc=
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=xyz
gopt=off
ghost=serialno
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=
maxact=off
maxdim=100
maxex=0
maxmicroit=100
mcscfiguess=hf
mem=7123mb
molden=on
mpitasks=1
mulmet=0
mult=2
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=2,0,/1,0
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=ovos
ovltol=1e-7
ovosnorb=80.0
pcm=off
popul=off
pressure=100000
pssp=off
ptfreq=0.0
ptthreads=2
qscf=off
qmmm=off
redcost_exc=off
redcost_tddft=off
refdet=none
rest=2
rgrid=log3
rohfcore=semicanonical
rohftype=semicanonical
scfalg=auto
scfdamp=off
scfdiis=on
scfdiis_end=50
scfdiis_start=1
scfdiis_step=1
scfdtol=9
scfext=10
scfguessdens=
scfiguess=sad
scflshift=off
scfmaxit=50
scftype=rohf
scftol=8
scspe=1.d0
scsph=1.d0
scsps=1.2d0
scspt=0.33333333333333
scspv=1.d0
spairtol=1e-4
subminp=top
symm=1
talg=occ
temp=298.15
test=off
theodore=off
tlmo=0.999
tpao=0.94
tprint=off
uncontract=off
unit=bohr
usedisk=2
verbosity=2
wpairtol=0.100000000E-05

************************ 2020-12-22 14:26:12 *************************
Executing integ...

Allocation of 7123.0 Mbytes of memory...


Number of atoms: 3
Charge: 0
Number of electrons: 3
Number of core electrons: 2
Spin multiplicity: 2

Cartesian coordinates [bohr] Atomic mass [AMU] Z
1 Li 0.00000000 0.00000000 -7.24372634 7.016003 3
2 Na 0.00000000 0.00000000 1.89527366 0.000000 0
3 Na 8.96070000 0.00000000 3.84300000 0.000000 0

This molecule is an asymmetric top.
This molecule is planar.

Point group: Cs
Computational point group: Cs

Cartesian coordinates in standard orientation [bohr]
1 Li 0.00000000 4.33356469 -0.62916928
2 Na 0.00000000 -3.40355046 4.23481777
3 Na 0.00000000 -9.82159530 -2.31472289

Nuclear repulsion energy [au]: 0.000000000000


Basis set information:

Maximum angular momentum: f
Maximum number of contracted Gaussians: 8
Maximum number of primitive Gaussians: 19
Spherical harmonic GTOs are used.

1 Li aug-cc-pcvtz [ 14s 8p 4d 2f | 7s 6p 4d 2f ]
2 Na aug-cc-pcvtz [ 19s 13p 5d 3f | 8s 7p 5d 3f ]
3 Na aug-cc-pcvtz [ 19s 13p 5d 3f | 8s 7p 5d 3f ]

Total number of basis functions: 209


Generating atomic densities for the SCF calculation...
CPU time [min]: 0.012 Wall time [min]: 0.025

Character table for point group Cs:

E Qh
A' 1 1
A" 1 -1

Number of basis functions per irrep:
A' 137
A" 72


Calculation of overlap integrals...
CPU time [min]: 0.012 Wall time [min]: 0.025

Calculation of the square root of the overlap matrix...
Minimum eigenvalue of the overlap matrix: 0.175085E-04
CPU time [min]: 0.013 Wall time [min]: 0.025

Calculation of kinetic energy integrals...
CPU time [min]: 0.013 Wall time [min]: 0.025
Calculation of nuclear attraction integrals...
CPU time [min]: 0.013 Wall time [min]: 0.025

Calculation of prescreening integrals...
CPU time [min]: 0.075 Wall time [min]: 0.041

Calculation of two-electron integrals...
1% done.
17% done.
37% done.
66% done.
100% done.
CPU time [min]: 1.793 Wall time [min]: 0.470

************************ 2020-12-22 14:26:41 *************************
Executing scf...


Fatal error in exec scf.
Program will stop.

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