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choconostle123

Member

Registered: 2020-09-16

Posts: 11

Optimization with field

Hello everyone, I have a problem with optimization with Gaussian with electric field
i want to get the wavefunction with the imput that is below but in the file .log don't converge the parameter maximum force:

Maximum Force 0.001404 0.000450 NO
RMS Force 0.000239 0.000300 YES
Maximum Displacement 0.001001 0.001800 YES
RMS Displacement 0.000265 0.001200 YES

i compute a optimization with AM1 and after that reoptimize with wb97x and finally i tried to carry on the optimization with electric field

can somebody help me?

Imput
######################################################################################
# wb97x/6-311g(d,p) opt=z-matrix
field=z+25 nosymm output=wfx

Title

0 1
C
C 1 B1
C 2 B2 1 A2
C 3 B3 2 A3 1 D3
C 4 B4 3 A4 2 D4
C 1 B5 2 A5 3 D5
H 1 B6 2 A6 3 D6
H 2 B7 1 A7 3 D7
H 4 B8 3 A8 2 D8
H 5 B9 4 A9 3 D9
N 6 B10 1 A10 2 D10
C 11 B11 6 A11 1 D11
H 12 B12 11 A12 6 D12
H 12 B13 11 A13 6 D13
H 12 B14 11 A14 6 D14
C 11 B15 6 A15 1 D15
H 16 B16 11 A16 6 D16
H 16 B17 11 A17 6 D17
H 16 B18 11 A18 6 D18
C 3 B19 2 A19 1 D19
C 20 B20 3 A20 2 D20
C 20 B21 3 A21 2 D21
C 21 B22 20 A22 3 D22
C 21 B23 20 A23 3 D23
N 2 B24 1 A24 3 D24
N 2 B25 1 A25 3 D25
N 2 B26 1 A26 3 D26
Variables:
B1 1.37560
B2 1.40539
A2 121.86975
B3 1.40508
A3 117.26966
D3 1.95844
B4 1.37577
A4 121.48013
D4 358.75293
B5 1.41364
A5 120.84104
D5 359.06738
B6 1.08201
A6 118.60060
D6 179.33656
B7 1.08556
A7 118.45003
D7 180.53095
B8 1.08248
A8 120.72238
D8 177.22259
B9 1.08205
A9 118.41558
D9 179.11626
B10 1.36166
A10 121.39303
D10 179.73340
B11 1.45061
A11 120.14828
D11 1.16008
B12 1.09642
A12 111.72966
D12 61.40646
B13 1.08892
A13 109.11361
D13 180.79604
B14 1.09567
A14 111.51731
D14 299.90691
B15 1.45093
A15 120.22106
D15 178.83967
B16 1.09547
A16 111.44904
D16 59.54934
B17 1.08887
A17 109.04696
D17 178.60271
B18 1.09642
A18 111.76132
D18 298.02621
B19 1.45906
A19 119.44899
D19 181.09297
B20 1.36427
A20 128.48543
D20 159.33459
B21 1.44441
A21 115.69955
D21 340.11136
B22 1.43375
A22 121.32581
D22 178.10742
B23 1.43167
A23 123.77609
D23 356.41187
B24 5.20007
A24 117.64799
D24 342.65979
B25 5.90532
A25 162.72252
D25 350.93398
B26 3.48548
A26 157.23346
D26 147.09305

Last edited by choconostle123 (2023-03-01 00:29:56)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,775

Website

Re: Optimization with field

Remove "=z-matrix", usually it hurts geometry convergence.

It it still doesn't converge, use opt(gdiis,maxstep=5,notrust), this keywords is useful in suppressing possible oscillating behavior.

By the way, wb97XD is a much better choice than wb97X for common cases. I employed this functional in optimizing cyclo[18]carbon under external field in my recent work ChemPhysChem 2021, 22, 386 –395 (doi.org/10.1002/cphc.202000903)