ERROR: Abend in RdBsl:Too high angular momentum in

chucksty · 2020-04-27 23:07:12

Dear Molcas Team,
I am running a job with the ANO-RCC basis. However, for some reason, I get this error message below

ERROR: Abend in RdBsl:Too high angular momentum in basis set input

I tried to fix this by modifying the basis set for Dy by deleting the h function from the basis set and the calculation proceeded without the error.
I am wondering if there is another way to get the job to run without deleting the h function. Looks like I can only use basis function with the maximum angular momentum of g. Is this how Molcas is programmed or is there a way to bypass this? Thanks and stay safe everyone.

Chucksty

Ignacio · 2020-04-28 12:05:45

Angular momentum up to u (l=15), or k (l=7) if using RICD, should be supported. Can you share your input?

chucksty · 2020-04-28 23:01:04

Dear Ignacio,
Thanks for your response. I am not sure if this is correct, but I believe RICD can only be specified under &gateway?
In this case, the coordinate also need to come under &gateway in which way one needs to use the usual xyz format either having it as a separate file or using the same method to specify it under gateway. However, Doing that would mean that I can't assign two different basis set to similar atoms. You can see from my input that I have assigned two different bases set to C depending on their environment. This is the reason I have adopted cholesky instead of RICD.

In principle, I am trying to replicate a previous report on nature in other to apply some findings to my calculation to see why I am getting some very weird energy barrier. Below is the description as given on the supplementary information of the paper (https://www.nature.com/articles/nature23447)

We used MOLCAS 8.026 to perform CASSCF-SO calculations of 1. We employed the molecular geometry of the [Dy(Cpttt)2]+ cation from the single crystal X-ray structure with no optimisation, taking the largest disorder component only. Basis sets from ANO-RCC library27,28were employed with VQZP quality for Dy, VTZP quality for the cyclopentadienyl C atoms, and VDZP quality for all remaining atoms, employing the second-order DKH transformation. Cholesky decomposition of the two-electron integrals with a threshold of 10-8 was performed to save disk space and reduce computational demand. The molecular orbitals (MOs) were optimised in state-averaged CASSCF calculations, where the active space was defined by the nine 4f electrons in the seven 4f orbitals of Dy(III). Three such calculations were performed independently for each possible spin state, where 21 roots were included for S = 5/2, 224 roots were included for S = 3/2, and 490 roots were included for S = 1/2. The wavefunctions obtained from these CASSCF calculations were then mixed by spin orbit coupling, where all 21 S = 5/2 states, 128 of the S = 3/2 states, and 130 of the S = 1/2 states were included. The resulting spin orbit wavefunctions were decomposed into their CF wavefunctions, and the magnetic susceptibility calculated (see Magnetism) using SINGLE_ANISO29.

Apart from the problem I am facing with the basis set. I am also confused about how this paper combined three different CASSCF calculation to run one single_aniso job. If I run 3 different RASSCF jobs for the multiplicity of 6, 4 and 2, what file do I need from each file to run the single_aniso? I want to also believe that when running the RASSCF jobs, I do not need to run the RASSI. I only run the RASSI when I want to combine the three RASSCF results to run single_aniso, is this correct?

Also, could you guide me on what the input for this single_aniso would be like using the description reported in the paper above? Initially, I had thought that specifying as follows

MLTP
3
6 4 2

under the single_aniso would account for all 3 multiplicity for Dy3+, but from the paper, it doesn't look so. Honestly, I had thought that running this one job as shown in the input file below should reproduce the result they have, but clearly, it doesn't work.

&seward
Cholesky High

Basis Set
Dy.ANO-RCC-VQZP
Dy1     9.556044    2.129450   14.226799        Angstrom
End of Basis Set

Basis Set
C.ANO-RCC-VTZP
C2      6.938404    1.876663   13.965859       Angstrom
C3      7.200727    2.965486   14.838974       Angstrom
C4      7.361681    2.171775   12.655192       Angstrom
C5      7.814594    3.997071   14.041436       Angstrom
C6      7.921230    3.469282   12.716847       Angstrom
C7     11.242658    0.830959   12.754636       Angstrom
C8     11.309863    0.269903   14.059336       Angstrom
C9     11.789214    2.143232   12.756625       Angstrom
C10    11.901111    1.272952   14.910573       Angstrom
C11    12.181399    2.391312   14.077236       Angstrom
End of Basis Set

Basis Set
C.ANO-RCC-VDZP
C12    10.356125   -1.873578   13.098711        Angstrom
C13    10.609173   -1.066309   14.369600        Angstrom
C14    11.159630    2.944490   10.455500        Angstrom
C15    11.241718    0.894893   17.376774        Angstrom
C16    11.388837   -1.989051   15.300392        Angstrom
C17    12.213807    2.961852   11.525513        Angstrom
C18    12.344825    1.283796   16.390294        Angstrom
C19    12.475588    4.435982   11.907377        Angstrom
C20    12.791193    2.697941   16.809946        Angstrom
C21    13.524994    2.371619   11.032273        Angstrom
C22    13.586277    0.384403   16.537471        Angstrom
C23     5.445037    1.282940   11.268949        Angstrom
C24     5.484590    3.792792   16.483771        Angstrom
C25     6.296225    1.497290   16.700558        Angstrom
C26     6.723208    2.906035   16.310739        Angstrom
C27     6.950427    1.380720   11.412147        Angstrom
C28     7.388342    2.232269   10.202913        Angstrom
C29     7.687535    6.218609   15.334203        Angstrom
C30     7.783429    0.160967   11.080006        Angstrom
C31     7.815513    3.303655   17.317108        Angstrom
C32     8.503646    5.313898   14.413355        Angstrom
C33     8.787666    6.155878   13.152410        Angstrom
C34     9.222604   -0.715259   14.958306        Angstrom
C35     9.878547    4.970581   15.031894        Angstrom
End of Basis Set

Basis Set
H.ANO-RCC-VDZP
H36    10.321317    3.301810   10.818330        Angstrom
H37    10.339512    5.798664   15.281140        Angstrom
H38    10.418108    4.481664   14.375368        Angstrom
H39    10.517681    1.554931   17.333875        Angstrom
H40    10.883314    0.393475   11.991466        Angstrom
H41    10.890656    0.010539   17.141988        Angstrom
H42    10.890915   -2.823034   15.427302        Angstrom
H43    11.017158    2.024059   10.151839        Angstrom
H44    11.207101   -2.032895   12.638725        Angstrom
H45    11.450238    3.497238    9.701021        Angstrom
H46    11.514218   -1.548549   16.167759        Angstrom
H47    11.608333    0.871062   18.284595        Angstrom
H48    11.655478    4.828820   12.273767        Angstrom
H49    12.036365    3.316899   16.724663        Angstrom
H50    12.263963   -2.187113   14.906337        Angstrom
H51    12.582383    3.198662   14.375984        Angstrom
H52    12.750122    4.936535   11.111350        Angstrom
H53    13.096076    2.680385   17.741016        Angstrom
H54    13.186251    4.477696   12.581167        Angstrom
H55    13.336492   -0.547943   16.366686        Angstrom
H56    13.378725    1.447438   10.740426        Angstrom
H57    13.524064    2.993955   16.231184        Angstrom
H58    13.859284    2.902245   10.278192        Angstrom
H59    13.943607    0.465758   17.445987        Angstrom
H60    14.183485    2.384972   11.757515        Angstrom
H61    14.269858    0.662100   15.891604        Angstrom
H62     4.769248    3.473009   15.895940        Angstrom
H63     5.038040    2.143853   11.510318        Angstrom
H64     5.103709    0.584390   11.863621        Angstrom
H65     5.183826    3.753919   17.415896        Angstrom
H66     5.216944    1.065438   10.341518        Angstrom
H67     5.572673    1.199676   16.108769        Angstrom
H68     5.710639    4.717318   16.251670        Angstrom
H69     5.980750    1.495641   17.627631        Angstrom
H70     6.531568    1.059770   14.229882        Angstrom
H71     6.837282    6.443967   14.900887        Angstrom
H72     6.872254    3.067183   10.191398        Angstrom
H73     7.059213    0.888399   16.613127        Angstrom
H74     7.216110    1.733820    9.375940        Angstrom
H75     7.450916    3.270548   18.225903        Angstrom
H76     7.510011    5.752329   16.177664        Angstrom
H77     7.518576   -0.191262   10.205817        Angstrom
H78     7.649798   -0.525334   11.765371        Angstrom
H79     7.946630    6.338322   12.683971        Angstrom
H80     8.124358    4.213174   17.121821        Angstrom
H81     8.189837    7.040229   15.514196        Angstrom
H82     8.312761    3.926099   11.980706        Angstrom
H83     8.340281    2.435312   10.273280        Angstrom
H84     8.569193    2.680835   17.244693        Angstrom
H85     8.705729   -0.207899   14.298180        Angstrom
H86     8.734267    0.412062   11.053852        Angstrom
H87     8.744044   -1.540740   15.183128        Angstrom
H88     9.207886    7.002180   13.411720        Angstrom
H89     9.338013   -0.174634   15.767936        Angstrom
H90     9.391097    5.661020   12.558016        Angstrom
H91     9.749413    4.415173   15.827781        Angstrom
H92     9.754502   -1.374061   12.508434        Angstrom
H93     9.946109   -2.732191   13.332960        Angstrom
End of Basis Set

AngM
        9.556044    2.129450   14.226799        Angstrom
AMFI
End of Input

&RASSCF
Spin
6
nActel
9 0 0
Inactive
159
Ras1
0
Ras2
7
Ras3
0
CIROOT
21 21 1
OrbL
ALL
ORBA
FULL
End Of Input

&GRID_IT
NAME=ras
End of Input

&RASSI  &END
MEES
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NR  OF  JOBIPHS
1 21
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
SpinOrbit
EJOB
End of Input

&SINGLE_ANISO
MLTP
3
6 4 2
ZJPR
-0.2
ENCU
100 100
XFIE
0.1
HINT
0 7.0 71
TINT
0 300 301
MAVE
1 12
TMAG
6 1.0 1.2 1.8 2.5 2.9 3.6
CRYS
Dy
QUAX
1
UBAR
PLOT
End Of Input

Ignacio · 2020-04-29 09:00:12

If you don't use GATEWAY, you can specify RICD in SEWARD

In GATEWAY you can also use the same "native" coordinate/basis-set specification.

With the "xyz" format you can also specify different basis sets for different atoms, adding "labels" with an underscore, e.g.:

&GATEWAY
  Coord = 2
    H_a  0.350000000  0.000000000  0.000000000
    H_b -0.350000000  0.000000000  0.000000000
  Basis = H_a.6-31G,H_b.STO-3G

You need RASSI whenever you want to combine separate RASSCF calculations (to compute transition properties, obtain orthogonal states or mix with spin-orbit coupling).

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#1 2020-04-27 23:07:12

ERROR: Abend in RdBsl:Too high angular momentum in

#2 2020-04-28 12:05:45

Re: ERROR: Abend in RdBsl:Too high angular momentum in

#3 2020-04-28 23:01:04

Re: ERROR: Abend in RdBsl:Too high angular momentum in

#4 2020-04-29 09:00:12

Re: ERROR: Abend in RdBsl:Too high angular momentum in

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