TURBOMOLE Users Forum
Forum General => Miscellaneous => Topic started by: JakubV on April 05, 2021, 03:44:19 PM
-
Dear Turbomole Users,
first I would like to apologize if this question was already asked in any variant or is easy to find an answer in the Reference book to TM.
I wonder about possibilities to reach the edge of the periodic table of elements (or to go slightly over) in Turbomole.
I see in TM 7.1 which I have now easy access to in "basen" files the heaviest element supported is Lr with Z = 103.
But I would wish to use TM 7.1 for example for NSgHFI chiral molecule optimization. What is the best way to do that?
I would be ok with scalar quasirelativistic calculation with some ECP and basis set found elsewhere in the literature (spin-orbit 2c-ECP are in general also supported, so that might be another step)
Maybe I could import them under file "sg" into basen directory and just run TM, but will be that element label recognized?
Or I will have to define the molecule with, let's say "Lr", important Seaborgium basis set under a new name to "lr" file in basen and change proton number of given atom (labelled "Lr") to Z = 106 (as Seaborgium has) and also change the number of electrons to get desired electroneutral molecule.
Could you recommend some better way or comment on the limits of TM with reaching superheavy elements? I suppose that for even heavier elements, quasirelativistic methods might be less accurate and I should use DHK.
Best regards,
JakubV
-
Dear Turbomole Experts,
I would like to investigate molecules like UH+ (or neutral UH), which have several open shells (4 or 5 in scalar treatment), also with spin-orbit splitting included and possibly at the DFT level.
Combining UHF and spin-orbit (soghf) - is it somehow possible, please? As that would mean - Kramers unrestricted SCF/DFT...
Is there any Kramers unrestricted method in Turbomole, or could you hint to me software capable of that, please?
ROHF and soghf shall be possible to combine, but (possibly also since DFT is not well defined for ROHF) TM will not allow me to combine ROHF and DFT anyway.
Best regards,
JakubV
P.S.: I apologise if it is somehow clear from the documentation.
-
P.S. II: So I have tried the ROHF + soghf and faced this error.
How can I work around this, please?
RI-J - INFORMATION
------------------------
Contributions to RI integral batches:
neglected integral batches: 0
direct contribution: 0
memory contribution: 561
Memory core needed for (P|Q) and Cholesky 1 MByte
Memory core minimum needed except of (P|Q) 1 MByte
Total minimum memory core needed (sum) 1 MByte
****************************************
Memory allocated for RI-J 34 MByte
****************************************
Difference densities switched on
Exact HF-exchange is used
Starting SCF iterations
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
1 -484.39648956847 -782.13430779 289.39910750 0.000D+00 0.203D-11
Ex [ex-K] = -49.5291743869
Coul [RI-J] = 338.928281885
E[SO] = 0.00000000000
Subroutine ddmat can not establish optimal linear combination of delta densities !
Next fock matrix will be calculated from scratch !
Subroutine ddmat can not establish optimal linear combination of delta densities !
Next fock matrix will be calculated from scratch !
current damping : 2.000
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
2 NaN NaN NaN0.000D+00 0.203D-11
Ex [ex-K] = NaN
Coul [RI-J] = NaN
E[SO] = NaN
Subroutine ddmat can not establish optimal linear combination of delta densities !
Next fock matrix will be calculated from scratch !
Subroutine ddmat can not establish optimal linear combination of delta densities !
Next fock matrix will be calculated from scratch !
current damping : 2.050
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
3 NaN NaN NaN0.000D+00 0.203D-11
Ex [ex-K] = NaN
Coul [RI-J] = NaN
E[SO] = NaN
Subroutine ddmat can not establish optimal linear combination of delta densities !
Next fock matrix will be calculated from scratch !
Subroutine ddmat can not establish optimal linear combination of delta densities !
Next fock matrix will be calculated from scratch !
current damping : 2.100
... and so on, there are only NaNs onward.
control file
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
u 1 \
basis =u Cao-2c \
ecp =u def-ecp-2c \
jbas =u def-TZVPP
h 2 \
basis =h aug-cc-pVTZ-2c \
jbas =h universal
$basis file=basis
$ecp file=basis
$scfmo file=mos
$closed shells
a 1-14 ( 2 )
$scfiterlimit 8000
$scfconv 8
$thize 0.10000000E-04
$thime 5
$scfdamp start=2.000 step=0.050 min=0.50
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift closedshell=.4
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$soghf
$ricore 800
$rij
$jbas file=auxbasis
$rundimensions
natoms=2
nbf(CAO)=164
nbf(AO)=127
$last step ridft
$charge from ridft
NaN (not to be modified here)
$dipole from ridft
x NaN y NaN z NaN a.u.
| dipole | = NaN debye
$spinor_real file=spinor.r
$spinor_imag file=spinor.i
$spinor shells
a 1-14 ( 2 )
a 19-20 ( 1 )
$end
coord
$coord
0.00000000000000 0.00000000000000 -1.91876184798602 u
0.00000000000000 0.00000000000000 1.91876184798602 h
$user-defined bonds
$end
-
Hello,
the basis sets and the ECP you have named in the control file are not part of the default library in Turbomole, so I guess you have added them manually. In order to reproduce your results (or non-results), please post the files basis and auxbasis too.
Using basis sets that are ready to use, the calculation runs without NaN. And results in a very high spin-orbit energy: E[SO] = -1.4512173 (Hartree).
-
Hello,
Thank you.
basis:
$basis
*
u Cao-2c
# u (84s78p50d32f18g) / [6s6p5d4f3g]
# {(14)(14)(14)(14)(14)(14)/(13)(13)(13)(13)(13)(13)/*****/8888/666}
*
14 s
29520.834000 0.44000000000E-04
4449.8874000 0.32000000000E-03
1018.7754000 0.13950000000E-02
289.53480000 0.28140000000E-02
46.999000000 0.96435000000E-01
33.570700000 -0.48796700000
23.979100000 0.80750800000
10.144100000 -1.1275040000
2.7658000000 1.0605270000
1.4570000000 0.40029200000
0.61510000000 0.16450000000E-01
0.27800000000 -0.21900000000E-03
0.57000000000E-01 -0.42000000000E-04
0.23300000000E-01 -0.17600000000E-03
14 s
29520.834000 -0.33000000000E-04
4449.8874000 -0.25200000000E-03
1018.7754000 -0.10150000000E-02
289.53480000 -0.24150000000E-02
46.999000000 -0.39561000000E-01
33.570700000 0.21883100000
23.979100000 -0.39799000000
10.144100000 0.66473800000
2.7658000000 -1.0134180000
1.4570000000 -0.39336500000
0.61510000000 0.90434400000
0.27800000000 0.51802200000
0.57000000000E-01 0.73065000000E-01
0.23300000000E-01 0.29494000000E-01
14 s
29520.834000 0.14000000000E-04
4449.8874000 0.10300000000E-03
1018.7754000 0.41100000000E-03
289.53480000 0.10040000000E-02
46.999000000 0.14267000000E-01
33.570700000 -0.81043000000E-01
23.979100000 0.15071500000
10.144100000 -0.25976600000
2.7658000000 0.42077500000
1.4570000000 0.18936800000
0.61510000000 -0.54000500000
0.27800000000 -0.41236800000
0.57000000000E-01 0.78498300000
0.23300000000E-01 0.42418900000
14 s
29520.834000 -0.40000000000E-04
4449.8874000 -0.29800000000E-03
1018.7754000 -0.12590000000E-02
289.53480000 -0.27750000000E-02
46.999000000 -0.50598000000E-01
33.570700000 0.25346600000
23.979100000 -0.44023800000
10.144100000 0.74525300000
2.7658000000 -1.6001180000
1.4570000000 0.10942500000
0.61510000000 2.8676280000
0.27800000000 -2.2405680000
0.57000000000E-01 -0.56479900000
0.23300000000E-01 1.0052220000
14 s
29520.834000 -0.52000000000E-04
4449.8874000 -0.33900000000E-03
1018.7754000 -0.17490000000E-02
289.53480000 -0.25740000000E-02
46.999000000 -0.11400200000
33.570700000 0.46060100000
23.979100000 -0.66738200000
10.144100000 0.97360400000
2.7658000000 -2.8663060000
1.4570000000 2.6371450000
0.61510000000 0.78197100000
0.27800000000 -2.3309880000
0.57000000000E-01 2.7379670000
0.23300000000E-01 -1.9581840000
14 s
29520.834000 -0.10600000000E-03
4449.8874000 -0.79000000000E-03
1018.7754000 -0.32630000000E-02
289.53480000 -0.75280000000E-02
46.999000000 -0.96221000000E-01
33.570700000 0.48533100000
23.979100000 -0.88253300000
10.144100000 1.7272160000
2.7658000000 -7.3348920000
1.4570000000 11.247552000
0.61510000000 -9.1077550000
0.27800000000 4.8075400000
0.57000000000E-01 -1.8377640000
0.23300000000E-01 0.96683800000
13 p
499.74880000 0.21900000000E-03
114.01920000 0.11900000000E-02
21.908800000 -0.42782000000E-01
15.649200000 0.32435300000
11.178000000 -0.51152900000
7.9843000000 -0.71299000000E-01
3.1325000000 0.70400800000
1.6077000000 0.46506100000
0.70610000000 0.54229000000E-01
0.32290000000 -0.18190000000E-02
0.13290000000 0.23020000000E-02
0.80000000000E-01 -0.11290000000E-02
0.27100000000E-01 0.14300000000E-03
13 p
499.74880000 -0.12700000000E-03
114.01920000 -0.64300000000E-03
21.908800000 0.18120000000E-01
15.649200000 -0.16645300000
11.178000000 0.30681100000
7.9843000000 -0.14845000000E-01
3.1325000000 -0.47692400000
1.6077000000 -0.27661200000
0.70610000000 0.48090800000
0.32290000000 0.61554300000
0.13290000000 0.15832400000
0.80000000000E-01 -0.53580000000E-02
0.27100000000E-01 0.33480000000E-02
13 p
499.74880000 0.10300000000E-03
114.01920000 0.47300000000E-03
21.908800000 -0.11387000000E-01
15.649200000 0.12193000000
11.178000000 -0.23477600000
7.9843000000 0.11640000000E-01
3.1325000000 0.40892800000
1.6077000000 0.24097800000
0.70610000000 -0.88849900000
0.32290000000 -0.81066000000E-01
0.13290000000 0.35041600000
0.80000000000E-01 0.61336800000
0.27100000000E-01 0.14449700000
13 p
499.74880000 -0.21900000000E-03
114.01920000 -0.35300000000E-03
21.908800000 -0.18092000000E-01
15.649200000 -0.55835000000E-01
11.178000000 0.15768400000
7.9843000000 0.14030500000
3.1325000000 -0.90751400000
1.6077000000 0.13107000000E-01
0.70610000000 1.8114410000
0.32290000000 -1.3721130000
0.13290000000 -1.0744100000
0.80000000000E-01 1.2968810000
0.27100000000E-01 0.24976800000
13 p
499.74880000 -0.59500000000E-03
114.01920000 0.12460000000E-02
21.908800000 -0.19571600000
15.649200000 0.55935700000
11.178000000 -0.77562600000
7.9843000000 0.96811100000
3.1325000000 -2.6806830000
1.6077000000 2.9400860000
0.70610000000 -0.33325500000
0.32290000000 -2.2023430000
0.13290000000 3.5265940000
0.80000000000E-01 -1.9100030000
0.27100000000E-01 -0.25671600000
13 p
499.74880000 0.33800000000E-03
114.01920000 0.20000000000E-02
21.908800000 -0.62289000000E-01
15.649200000 0.60381600000
11.178000000 -1.3925220000
7.9843000000 0.60888500000
3.1325000000 2.9334310000
1.6077000000 -5.4696850000
0.70610000000 5.8830580000
0.32290000000 -4.8762900000
0.13290000000 3.1419660000
0.80000000000E-01 -0.90361600000
0.27100000000E-01 -0.50458500000
10 d
258.15240000 0.13600000000E-03
75.170300000 0.10760000000E-02
20.786900000 0.12136000000E-01
7.6295000000 -0.22992100000
5.5167000000 0.27823100000
2.6058000000 0.55197500000
1.2781000000 0.37784400000
0.56170000000 0.74069000000E-01
0.21350000000 0.82000000000E-04
0.71900000000E-01 0.48400000000E-03
10 d
258.15240000 -0.42000000000E-04
75.170300000 -0.45000000000E-03
20.786900000 -0.39390000000E-02
7.6295000000 0.84412000000E-01
5.5167000000 -0.11345600000
2.6058000000 -0.21327000000
1.2781000000 -0.10072200000
0.56170000000 0.32178300000
0.21350000000 0.56163900000
0.71900000000E-01 0.34499100000
10 d
258.15240000 -0.27000000000E-04
75.170300000 -0.10450000000E-02
20.786900000 -0.47600000000E-02
7.6295000000 0.12809600000
5.5167000000 -0.16296400000
2.6058000000 -0.46338800000
1.2781000000 -0.54235000000E-01
0.56170000000 1.0725750000
0.21350000000 -0.28144300000
0.71900000000E-01 -0.60831700000
10 d
258.15240000 -0.29300000000E-03
75.170300000 0.34670000000E-02
20.786900000 -0.92670000000E-02
7.6295000000 -0.10746000000E-01
5.5167000000 -0.60234000000E-01
2.6058000000 1.2661300000
1.2781000000 -1.5081050000
0.56170000000 0.62980000000E-01
0.21350000000 1.0547380000
0.71900000000E-01 -0.89879800000
10 d
258.15240000 -0.57000000000E-04
75.170300000 -0.19670000000E-02
20.786900000 -0.10974000000E-01
7.6295000000 0.42766800000
5.5167000000 -0.70833200000
2.6058000000 -1.0371240000
1.2781000000 2.6179860000
0.56170000000 -2.5458260000
0.21350000000 1.6865530000
0.71900000000E-01 -0.78735100000
8 f
59.366600000 0.14240000000E-02
20.389000000 0.11120000000E-01
8.1761000000 0.41970000000E-01
3.5111000000 0.20773200000
1.6789000000 0.37075500000
0.76040000000 0.37377500000
0.31700000000 0.25299600000
0.11490000000 0.97955000000E-01
8 f
59.366600000 -0.16900000000E-02
20.389000000 -0.11132000000E-01
8.1761000000 -0.50308000000E-01
3.5111000000 -0.22173500000
1.6789000000 -0.37834000000
0.76040000000 -0.13232000000E-01
0.31700000000 0.52509800000
0.11490000000 0.47337000000
8 f
59.366600000 -0.22610000000E-02
20.389000000 -0.18893000000E-01
8.1761000000 -0.67853000000E-01
3.5111000000 -0.41444300000
1.6789000000 -0.43124600000
0.76040000000 1.0024230000
0.31700000000 -0.36904000000E-01
0.11490000000 -0.61229700000
8 f
59.366600000 -0.34700000000E-03
20.389000000 0.30982000000E-01
8.1761000000 -0.82130000000E-02
3.5111000000 0.72130300000
1.6789000000 -0.46921800000
0.76040000000 -0.74705300000
0.31700000000 1.3764810000
0.11490000000 -0.94418200000
6 g
59.366600000 0.10140000000E-02
20.389000000 0.11848000000E-01
8.1761000000 0.39302000000E-01
3.5111000000 0.12419600000
1.6789000000 0.23387000000
0.76040000000 0.68487500000
6 g
59.366600000 0.35610000000E-02
20.389000000 0.28234000000E-01
8.1761000000 0.13727400000
3.5111000000 0.30428400000
1.6789000000 0.78734300000
0.76040000000 -0.90371200000
6 g
59.366600000 -0.73300000000E-03
20.389000000 -0.75550000000E-01
8.1761000000 -0.64958000000E-01
3.5111000000 -1.2601700000
1.6789000000 1.6619080000
0.76040000000 -0.78750100000
*
h aug-cc-pVTZ-2c
# h (6s3p2d) / [4s3p2d] {3111/111/11}
*
3 s
33.870000000 0.60680000000E-02
5.0950000000 0.45308000000E-01
1.1590000000 0.20282200000
1 s
0.32580000000 1.0000000000
1 s
0.10270000000 1.0000000000
1 p
1.4070000000 1.0000000000
1 p
0.38800000000 1.0000000000
1 d
1.0570000000 1.0000000000
1 s
0.25260000000E-01 1.0000000000
1 p
0.10200000000 1.0000000000
1 d
0.24700000000 1.0000000000
*
$ecp
*
u def-ecp-2c
*
ncore = 60 lmax = 5 lsomax = 3
# coefficient r^n exponent
h
0.0000000 2 1.0000000
s-h
536.5166278 2 16.4140387
p-h
169.5449247 2 9.0605561
d-h
142.6155984 2 8.8318320
f-h
60.3930760 2 7.0185163
g-h
-60.1299896 2 12.8040884
*
p
14.9014290 2 9.0605561
d
2.7271241 2 8.8318320
f
0.6545577 2 7.0185163
*
$end
auxbasis:
$jbas
*
u def-TZVPP
# u (18s7p7d6f6g3h5i) / [14s7p7d6f5g2h2i]
# {51111111111111/1111111/1111111/111111/21111/21/41}
*
5 s
13742.500811 -0.68213100000E-01
6430.0766389 0.20700760000
3021.4532458 -0.34837640000
1425.4526776 0.46070690000
675.01494820 -0.55918360000
1 s
320.76191510 0.66900730000
1 s
152.91319600 -0.90454700000
1 s
73.110995400 1.5492018000
1 s
35.049170700 -3.7437433000
1 s
16.842668900 11.319931900
1 s
8.1107708000 -23.456852900
1 s
3.9130064000 17.730692700
1 s
1.8907526000 0.61974850000
1 s
0.91477120000 2.4223749000
1 s
0.44301800000 0.78188630000
1 s
0.21470320000 0.65872200000E-01
1 s
0.10409760000 0.13688050000
1 s
0.50478300000E-01 0.55678000000E-02
1 p
6.9552087000 0.47220900000E-01
1 p
3.5370285000 -0.92623900000E-01
1 p
1.6052354000 0.19047900000E-01
1 p
0.72901260000 -0.98887000000E-02
1 p
0.37149380000 -0.16967700000E-01
1 p
0.18466260000 0.36710200000E-01
1 p
0.91792300000E-01 0.79083000000E-02
1 d
12.418130400 -0.10938100000E-01
1 d
6.2504737000 0.24507400000E-01
1 d
2.9525926000 -0.17678700000E-01
1 d
1.0056114000 -0.95659000000E-02
1 d
0.43368970000 0.41860000000E-02
1 d
0.19499920000 0.14255200000E-01
1 d
0.79037700000E-01 0.28594000000E-02
1 f
19.328711200 0.39398000000E-02
1 f
7.4341200000 -0.89105000000E-02
1 f
2.8592770000 0.23839000000E-02
1 f
1.0997220000 0.23839000000E-02
1 f
0.19459020000 -0.42039000000E-02
1 f
0.74842400000E-01 -0.31930000000E-03
2 g
13.415382400 -0.44890000000E-03
5.9640005000 0.42541000000E-02
1 g
3.0338553000 -0.56753000000E-02
1 g
1.2962023000 -0.31094000000E-02
1 g
0.54826030000 0.37782000000E-02
1 g
0.23660820000 0.41990000000E-03
2 h
5.7338652000 0.39814000000E-02
1.0802748000 -0.43263000000E-02
1 h
0.29039670000 -0.13615000000E-02
4 i
9.3867906000 0.30190000000E-02
4.2571400000 0.10761600000E-01
1.8187374000 0.62808000000E-02
0.73191400000 0.12325000000E-02
1 i
0.31270780000 0.79400000000E-04
*
h universal
# h (5s2p1d) / [3s1p1d] {311/2/1}
*
3 s
15.675292700 0.18688600000E-01
3.6063578000 0.63167000000E-01
1.2080016000 0.12046090000
1 s
0.47267940000 0.59248500000E-01
1 s
0.20181000000 0.51272000000E-02
2 p
2.0281365000 1.0000000000
0.53587300000 1.0000000000
1 d
2.2165124000 0.33116000000E-02
*
$end
JakubV
-
P.S.:
Please, which standard basis did you use?
I tried
u def-TZVPP
h dhf-TZVP-2c
u dhf-ecp-2c
And it is NaNing as well :-(
-
Hi,
using your basis set also leads to 'normal' results in all my tests.
If I use define to prepare the input as usual, and then run the two-component calculation, I do get a different occupation for the spinors:
$spinor shells
a 1-33 ( 1 )
And in your input:
$spinor shells
a 1-14 ( 2 )
a 19-20 ( 1 )
Did you modify the occupation by hand? To my understanding each spinor should be the place for one electron only. For UH this would be 92 (U) + 1 (H) - 60 (ECP) = 33 electrons (60 electrons are put in the ECP).
If you do not add $kramers to the control file, the 2c job is unrestricted (similar to UHF), if you add $kramers you enable a Kramers-restricted scheme (similar to RHF). Well, for 33 electrons $kramers does not make sense, obviously...
-
Hello,
Thank you. I forgot to manually add $kramers into the control file.
No, I did not edit the occupations by hand.
I posted the control file *after the run*. It somehow even cut electrons out, as 1-14 occupied twice gives 28, and 19-20 gives two additional electrons, thus 30.
I was running define and gave molecular charge "1" as I am interested in closed-shell species UH+ now. So my control *before the run* was
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
u 1 \
basis =u Cao-2c \
ecp =u def-ecp-2c \
jbas =u def-TZVPP
h 2 \
basis =h aug-cc-pVTZ-2c \
jbas =h universal
$basis file=basis
$ecp file=basis
$scfmo file=mos
$closed shells
a 1-14 ( 2 )
$open shells type=1
a 15-18 ( 1 )
$roothaan 1
a = 6/7 b = 6/7
$scfiterlimit 8000
$scfconv 8
$thize 0.10000000E-04
$thime 5
$scfdamp start=2.000 step=0.050 min=0.50
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift closedshell=.4
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$soghf
$ricore 800
$rij
$jbas file=auxbasis
$rundimensions
natoms=2
nbf(CAO)=164
nbf(AO)=127
$last step define
$end
Here 1-14 twice (28e) + 4 unpaired electrons in 15-18 gives 32 electrons of UH+ with 60e ECP-2c on uranium.
Best regards,
Jakub
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P.S.: I tried to add $kramers and it is still NaNing...
As for my special basis/ecp - directory "Kramers"
As for the standard basis: "Kramers_Standard"
Directories contain inputs, outputs are in "output".
-
Hello,
thanks for the input data, ROHF does indeed not work as an input for two-component calculations. So either RHF or UHF can serve as starting point, not ROHF.
ridft should stop in such cases to avoid getting weird results (although sometimes it can be very interesting to combine things that were not meant to be combined to go in a new direction, but probably not in this case...)
Best Regards, Uwe