Wrong with energy decomposition

[sun]

Hello, PSI4 communities,
I am new to PSI4, and I met some problems when I ran with PSI4 for my task of SAPT0. I guess maybe the frag 1 has the odd electrons but I changed the multi, it didn’t work.
Could someone please help me? A million thanks for your reply!!!

c: [0]
fc: [0.0]
fc: [0.0]
m: [1]
fm: [1]
fm: [1]
Traceback (most recent call last):
File “/public1/home/sc31713/miniconda/bin/psi4”, line 287, in
exec(content)
File “”, line 79, in
File “/public1/home/sc31713/miniconda/lib//python3.7/site-packages/psi4/driver/molutil.py”, line 250, in geometry
geom, enable_qm=True, missing_enabled_return_qm=‘minimal’, enable_efp=True, missing_enabled_return_efp=‘none’)
File “/public1/home/sc31713/miniconda/lib//python3.7/site-packages/qcelemental/molparse/from_string.py”, line 267, in from_string
**molinit,
File “/public1/home/sc31713/miniconda/lib//python3.7/site-packages/qcelemental/molparse/from_arrays.py”, line 127, in from_input_arrays
verbose=1,
File “/public1/home/sc31713/miniconda/lib//python3.7/site-packages/qcelemental/molparse/from_arrays.py”, line 386, in from_arrays
verbose=verbose,
File “/public1/home/sc31713/miniconda/lib//python3.7/site-packages/qcelemental/molparse/chgmult.py”, line 501, in validate_and_fill_chgmult
c_final, fc_final, m_final, fm_final = reconcile(cgmp_exact_c, cgmp_exact_fc, cgmp_exact_m, cgmp_exact_fm)
File “/public1/home/sc31713/miniconda/lib//python3.7/site-packages/qcelemental/molparse/chgmult.py”, line 491, in reconcile
raise ValidationError(err)

qcelemental.exceptions.ValidationError: Inconsistent or unspecified chg/mult: sys chg: None, frag chg: [0.0, 0.0], sys mult: None, frag mult: [1, 1]

Printing out the relevant lines from the Psithon --> Python processed input file:
–
0 1
O 1.08106920 7.74959346 2.96835660
H 0.96944718 6.79014782 2.77644932
H 2.05118251 7.85615671 2.90916869
–> “”",“dimer”)
core.IO.set_default_namespace(“dimer”)
core.set_global_option(“SCF_TYPE”, “DF”)
core.set_global_option(“FREEZE_CORE”, “True”)
core.set_global_option(“BASIS”, “jun-cc-pVDZ”)
energy(‘sapt0’)

Psi4 stopped on: Wednesday, 10 June 2020 12:45PM
Psi4 wall time for execution: 0:00:00.69

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4

INPUT:
memory 4 GB

molecule dimer {
0 1
C -0.01397305 -0.06293349 -0.07866815
C 1.21924194 0.65302491 -0.04774983
C -1.24477669 2.06721817 -0.07135035
C -0.01869935 2.78290951 0.03306771
C -2.47256211 4.19456862 -0.07482150
C -1.24164965 4.89952407 0.02753957
C -3.70166040 6.32505011 -0.08147872
C -2.46505159 7.03468548 -0.05625220
C -4.93080994 8.45803708 -0.08316478
C -3.69692486 9.17007687 -0.09204825
C 2.45211931 -0.06305060 -0.08233281
C 3.68114055 0.64698716 -0.10845941
C 1.21929684 2.06396024 0.02336663
C 2.45718376 2.78264091 0.02715651
C -0.03339854 4.18703065 0.12665979
C 1.21950930 4.91583896 0.50246897
C -1.24308439 6.32975903 0.01047006
C -0.00305801 7.04152213 -0.00149754
C -2.46850096 8.46003591 -0.08988832
C -1.23848082 9.16814404 -0.12097128
C 4.91037328 -0.06377392 -0.14008652
C 6.14039746 0.64639465 -0.15954553
C 3.68278874 2.06686265 -0.07750529
C 4.91107074 2.77548799 -0.10703035
C 2.47093461 4.18606761 0.12145837
C 3.67928501 4.89836469 0.02300627
C 1.21820047 6.35543658 0.09342932
C 2.44044945 7.04098893 0.00209389
C -0.00925940 8.45984827 -0.10151252
C 1.21808585 9.16890931 -0.12440325
C 7.36866532 -0.06304566 -0.15985317
C 8.59727809 0.64652248 -0.15577637
C 6.14079117 2.06509956 -0.15239567
C 7.36903668 2.77504791 -0.15241711
C 4.91039843 4.19418607 -0.07834255
C 6.13926281 4.90546453 -0.10606459
C 3.68112345 6.32876217 0.01160774
C 4.90316452 7.03423446 -0.05486120
C 2.44623609 8.46035860 -0.09667362
C 3.67681289 9.16872688 -0.11479308
C 9.82754054 -0.06302504 -0.13411109
C 11.05719749 0.64739676 -0.10251790
C 8.59701903 2.06529934 -0.14903536
C 9.82700522 2.77573952 -0.10116827
C 7.36897524 4.19589646 -0.13067970
C 8.59874548 4.90566267 -0.10434830
C 6.13989559 6.32473736 -0.08133895
C 7.36914311 7.03361451 -0.08875228
C 4.90678264 8.46004605 -0.08539778
C 6.13543367 9.17022182 -0.08917896
O 1.23281230 5.01750277 2.00148262
H 1.11464133 4.10069635 2.34033261

0 1
O 1.08106920 7.74959346 2.96835660
H 0.96944718 6.79014782 2.77644932
H 2.05118251 7.85615671 2.90916869
}

set {
scf_type DF
freeze_core True
basis jun-cc-pVDZ
}

energy(‘sapt0’)

[hokru]

I think you need to saturated the dangling bonds after cutting the sheet.

[sun]

Dear hokru，
Thanks for your reply, but I build this sheet as a periodical system .Also I ran another system like this but with an oxygen bridge functional group, it works.
I built an another model like this, and then edited the inp file, but the error is also this: inconsistent or unspecified chg/mult:sys chg:None,frag chg:[0.0,-1.0],sys mult:None, frag mult: [1 ,2]. The system does not match the clip, but when I turned the manual, I didn’t find where to set the system charge.
Do you know how to set sys chg& mult?
Looking forward to your answer!
BEST
ILWY{R6W{VBUD{8Z64}$Z5|571x491](upload://n4Yr5ME9FNrIxVLCi70QxQUk87C.png) ![8540105MSF_LZ$ZL060~L|430x346](upload://rHD7xQOFYimyHU0hxawsUVEwH28.png)![ILWY{R6W{VBUD{8Z64}$Z5|571x491

[sun]

Hi hokru
This system

[hokru]

@sun

but I build this sheet as a periodical system

PSI4 is a molecular code. You need to saturate the dangling bonds. If another system like this worked, you need to check if your electronic state is physical meaningful.

An example how to run open-shell SAPT0 can be found here: psi4/samples/sapt8/input.dat at master · psi4/psi4 · GitHub

[sun]

Dear Hokru
I see. Millions of thanks for your help！

在 2020年6月10日星期三，Holger Kruse via Psi4 – Open-Source Quantum Chemistry <noreply@forum.psicode.org> 写道：

[jmisiewicz]

It looks like the issue is solved, so I’m marking Holger’s post as solving the issue. In future, please mark the topic as solved yourself. See guidelines here.