<![CDATA[Multiwfn forum / Optimization with field]]> http://sobereva.com/wfnbbs/viewtopic.php?id=785 Wed, 01 Mar 2023 07:22:04 +0000 FluxBB <![CDATA[Re: Optimization with field]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=2992#p2992 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)

]]> Wed, 01 Mar 2023 07:22:04 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=2992#p2992 <![CDATA[Optimization with field]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=2989#p2989 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

]]> Wed, 01 Mar 2023 00:24:34 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=2989#p2989