RE: About AIM analysis in Gaussian
- From: "Shobe, David"
<dshobe<<at>>sud-chemieinc.com>
- Subject: RE: About AIM analysis in Gaussian
- Date: Mon, 27 Jun 2005 13:26:22 -0400
Is AIM deprecated because it often fails and gives an error message?
Or is there a worse kind of failure that makes the results untrustable? And
does it apply to G03 only, or also to G98?
--David Shobe, Ph.D., M.L.S.
S|d-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724
Don't bother flaming me: I'm behind a firewall.
-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request<<at>>ccl.net] On Behalf Of ben
sattelle
Sent: Wednesday, June 22, 2005 11:43 AM
To: chemistry<<at>>ccl.net
Subject: CCL:About AIM analysis in Gaussian
below is recent correspondence with technical support at Gaussian re:
aim population analysis. I understand Morphy & AIM2000 to be robust aim
tools, good luck, ben....
Dr. Sattelle,
I see the problem now. It is a case where G03 is removing nearly linearly
dependent functions from the basis set, which generally stabilizes the SCF and
post-SCF calculations with little or no loss of accuracy, but AIM does not know
how to handle it and is trying to use the full NBasis**2 array.
We have deprecated AIM so it will likely be a long time before a fix is
worked out but you can force G03 to turn off the projection of basis functions
by adding IOP(3/32=2) to the route.
On Wed, Jun 08, 2005 at 08:38:41AM +0100, ben sattelle wrote:
> Interesting, the complete input file is attached.
>
> -----Original Message-----
> From: help<<at>>gaussian.com [mailto:help<<at>>gaussian.com]
> Sent: 07 June 2005 20:29
> To: ben sattelle
> Subject: Re: AIM in g03
>
>
>
> Test runs here with this route don't show a problem. Please submit
> the complete input file.
>
>
> On Tue, Jun 07, 2005 at 11:56:17AM +0100, ben sattelle wrote:
> > the following route still fails:
> >
> > %Chk=oxpop
> > %mem=2GB
> > #p b3lyp/6-311++G** int=ultrafine scf=tight aim=charges gfinput
> > iop(6/7=3)
> >
> > with the error:
> >
> >
> ----------------------------------------------------------------------
> > This link is based on concepts and algorithms described in:
> > JCP 106 (1997) 3607, JCP 105 (1996) 8741,
> > MolPhys 88 (1996) 621, CPL 255 (1996) 315, CPL 256 (1996)
449,
> > MolPhys 84 (1995) 707, JCompChem 16 (1995) 1394,
> > CPL 219 (1994) 151, CPL 203 (1993) 137, CPL 194 (1992) 73,
> > JACS 114 (1992) 4392, THEOCHEM 255 (1992) 9, JACS 113 (1991)
> 4142,
> > IJQC S24 (1990) 15.
> >
> > Accuracy reduced in fast calculations of atomic charges.
> > (Spin)orbitals with zero occupancies ignored. Primitives
> > contributing lt. 0.1E-04 neglected in density
> calculations.
> > PrimPairs contributing lt. 0.1E-04 neglected in atomic
> > integrations.
> >
> > MxBpIt=10, SBpMax= 2.0, NGrd=20, LookUp=100, NTrig=20,
> GueDis=0.1E-05,
> > HowFar= 5.0, PraInf=20.0, RScale= 2.0, NInCho= 7, RtFSec=20.0,
> > TolerR=0.1E-09, NInGrd=20, EpsInt=0.10E-01, EpsSfF= 6.0, NStRK=20,
> > IPrSma=0, MItLoc=10, ITlLoc= 7, IDcInt=10, IPrLoc=0.
> >
> ----------------------------------------------------------------------
> >
> >
> >
> **********************************************************************
> >
> > Properties of atoms in molecules using the SCF density.
> >
> >
> **********************************************************************
> >
> > Operation on file out of range.
> > FileIO: IOper= 2 IFilNo(1)= -524 Len= 252004 IPos= 0
> Q=
> > 182901706792
> >
> >
> > dumping /fiocom/, unit = 1 NFiles = 66 SizExt = 524288 WInBlk
=
> > 512
> > defal = T LstWrd = 18999808 FType=2
FMxFil=10000
> >
> > Number 0 0 0 0 0
> > 0 0 501
> > Base 3838464 3707392 6102528 5090816 3835392
> > 1310208 18975744 423424
> > End 3958272 3707904 18475520 5849600 3836928
> > 1311232 18999808 424424
> > End1 3958272 3707904 18475520 5849600 3836928
> > 1311232 18999808 424448
> > Wr Pntr 3838464 3707392 6102528 5090816 3835392
> > 1310208 18975744 423424
> > Rd Pntr 3838464 3707392 6102528 5090816 3835392
> > 1310208 18975744 423424
> > Length 119808 512 12372992 758784 1536
> > 1024 24064 1000
> >
> > Number 502 503 507 508 514
> > 515 516 517
> > Base 435712 583680 584192 1303040 2195456
> > 1690112 1311232 3690496
> > End 479812 583960 844196 1303070 2321709
> > 2195124 1689991 3706058
> > End1 480256 584192 844288 1303552 2321920
> > 2195456 1690112 3706368
> > Wr Pntr 435712 583680 584192 1303040 2195456
> > 1690112 1311232 3690496
> > Rd Pntr 435712 583680 584192 1303040 2195456
> > 1690112 1311232 3690496
> > Length 44100 280 260004 30 126253
> > 505012 378759 15562
> >
> > Number 518 520 521 522 523
> > 524 526 528
> > Base 3311616 1309696 1293312 3834368 3706368
> > 3958272 4461568 4208128
> > End 3690375 1309706 1293347 3835362 3707362
> > 4207766 4711062 4334381
> > End1 3690496 1310208 1293824 3835392 3707392
> > 4208128 4711424 4334592
> > Wr Pntr 3311616 1309696 1293312 3834368 3706368
> > 3958272 4461568 4208128
> > Rd Pntr 3311616 1309696 1293312 3834368 3706368
> > 3958272 4461568 4208128
> > Length 378759 10 35 994 994
> > 249494 249494 126253
> >
> > Number 530 532 534 536 538
> > 551 552 559
> > Base 3707904 4335104 4711424 4837888 4964352
> > 1292288 1291264 1298432
> > End 3834157 4461357 4837677 4964141 5090605
> > 1292326 1291296 1298434
> > End1 3834368 4461568 4837888 4964352 5090816
> > 1292800 1291776 1298944
> > Wr Pntr 3707904 4335104 4711424 4837888 4964352
> > 1292288 1291264 1298432
> > Rd Pntr 3707904 4335104 4711424 4837888 4964352
> > 1292326 1291264 1298432
> > Length 126253 126253 126253 126253 126253
> > 38 32 2
> >
> > Number 562 563 565 570 571
> > 577 579 580
> > Base 1084928 4334592 1302528 844288 5849600
> > 1300992 1291776 1297408
> > End 1291007 4335094 1302702 1084288 5975853
> > 1301042 1291807 1298431
> > End1 1291264 4335104 1303040 1084416 5976064
> > 1301504 1292288 1298432
> > Wr Pntr 1084928 4334592 1302528 844288 5849600
> > 1300992 1291776 1297408
> > Rd Pntr 1291007 4334592 1302528 844288 5849600
> > 1300992 1291776 1297408
> > Length 206079 502 174 240000 126253
> > 50 31 1023
> >
> > Number 581 582 583 584 598
> > 603 605 606
> > Base 1301504 1299456 1298944 1303552 480256
> > 5976064 3837952 3836928
> > End 1302070 1300962 1298976 1303738 480258
> > 6102318 3837984 3837922
> > End1 1302528 1300992 1299456 1304064 480768
> > 6102528 3838464 3837952
> > Wr Pntr 1301504 1299456 1298944 1303552 480256
> > 5976064 3837952 3836928
> > Rd Pntr 1301504 1299456 1298944 1303552 480256
> > 6102318 3837952 3836928
> > Length 566 1506 32 186 2
> > 126254 32 994
> >
> > Number 619 634 670 674 685
> > 695 698 742
> > Base 1304064 18475520 1293824 1084416 2321920
> > 1308672 1292800 2571776
> > End 1308581 18975518 1297149 1084727 2571414
> > 1309661 1292986 3311360
> > End1 1308672 18975744 1297408 1084928 2571776
> > 1309696 1293312 3311616
> > Wr Pntr 1304064 18475520 1293824 1084416 2321920
> > 1308672 1292800 2571776
> > Rd Pntr 1304064 18475520 1297149 1084416 2321920
> > 1308672 1292800 2571776
> > Length 4517 499998 3325 311 249494
> > 989 186 739584
> >
> > Number 989 991 992 993 994
> > 995 996 997
> > Base 424448 429056 428544 422912 40448
> > 422400 41472 41984
> > End 428448 435618 428553 423112 40478
> > 422420 41672 421996
> > End1 428544 435712 429056 423424 40960
> > 422912 41984 422400
> > Wr Pntr 424448 429056 428544 422912 40448
> > 422400 41472 41984
> > Rd Pntr 424448 435618 428553 423112 40478
> > 422420 41672 421996
> > Length 4000 6562 9 200 30
> > 20 200 380012
> >
> > Number 998 999
> > Base 40960 480768
> > End 41060 583272
> > End1 41472 583680
> > Wr Pntr 40960 480768
> > Rd Pntr 41060 483272
> > Length 100 102504
> >
> >
> > dumping /fiocom/, unit = 2 NFiles = 30 SizExt = 0 WInBlk
=
> > 64
> > defal = F LstWrd = 2564288 FType=2
FMxFil=10000
> >
> > Number 0 501 502 503 507
> > 508 520 521
> > Base 2564270 797017 798017 2563804 842117
> > 43389 1933587 1933667
> > End 2564288 798017 842117 2564084 1102121
> > 43419 1933597 1933702
> > End1 2564288 798017 842117 2564084 1102121
> > 43419 1933597 1933702
> > Wr Pntr 2564270 797017 798017 2563804 842117
> > 43389 1933587 1933667
> > Rd Pntr 2564270 797017 798017 2563804 842117
> > 43389 1933587 1933667
> > Length 18 1000 44100 280 260004
> > 30 10 35
> >
> > Number 522 524 526 536 538
> > 551 552 562
> > Base 43519 1933702 2183196 544511 670764
> > 1933629 1933597 1727508
> > End 44513 2183196 2432690 670764 797017
> > 1933667 1933629 1933587
> > End1 44513 2183196 2432690 670764 797017
> > 1933667 1933629 1933587
> > Wr Pntr 43519 1933702 2183196 544511 670764
> > 1933629 1933597 1727508
> > Rd Pntr 43519 1933702 2183196 544511 670764
> > 1933629 1933597 1727508
> > Length 994 249494 249494 126253 126253
> > 38 32 206079
> >
> > Number 570 584 603 605 619
> > 634 670 674
> > Base 1102121 1342121 2437239 2437207 2432690
> > 44513 40064 2563493
> > End 1342121 1342307 2563493 2437239 2437207
> > 544511 43389 2563804
> > End1 1342121 1342307 2563493 2437239 2437207
> > 544511 43389 2563804
> > Wr Pntr 1102121 1342121 2437239 2437207 2432690
> > 44513 40064 2563493
> > Rd Pntr 1102121 1342121 2437239 2437207 2432690
> > 44513 40064 2563493
> > Length 240000 186 126254 32 4517
> > 499998 3325 311
> >
> > Number 695 698 989 993 997
> > 998
> > Base 1342307 2564084 1343296 1347296 1347496
> > 43419
> > End 1343296 2564270 1347296 1347496 1727508
> > 43519
> > End1 1343296 2564270 1347296 1347496 1727508
> > 43519
> > Wr Pntr 1342307 2564084 1343296 1347296 1347496
> > 43419
> > Rd Pntr 1342307 2564084 1343296 1347296 1347496
> > 43419
> > Length 989 186 4000 200 380012
> > 100
> >
> >
> > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk
=
> > 512
> > defal = T LstWrd = 65536 FType=2
FMxFil=10000
> >
> > Number 0
> > Base 40448
> > End 65536
> > End1 65536
> > Wr Pntr 40448
> > Rd Pntr 40448
> > Length 25088
> > Error termination in NtrErr:
> > NtrErr Called from FileIO.
> >
> >
> > Regards, ben.
> >
> >
> > -----Original Message-----
> > From: help<<at>>gaussian.com [mailto:help<<at>>gaussian.com]
> > Sent: 06 June 2005 18:02
> > To: ben sattelle
> > Subject: Re: AIM in g03
> >
> >
> > Dr. Sattelle,
> >
> > The problem is that the Density=Checkpoint option turns of
> > performing the SCF and is designed for use when the SCF has been
> > previously run and stored in the checkpoint file. Density=Current
> > is also the
> default
> > for this case so you should remove density=(current,checkpoint) and
> this
> > should be fine.
> >
> >
> >
> >
> > On Sat, Jun 04, 2005 at 12:57:05PM +0100, ben sattelle wrote:
> > > Thanks for your prompt reply, the complete route reads as
follows:
> > >
> > > #p b3lyp/6-311++G** int=ultrafine scf=tight
> > density=(current,checkpoint)
> > > aim=charges gfinput iop(6/7=3)
> > >
> > > any info gratefully received.
> > >
> > > -----Original Message-----
> > > From: help<<at>>gaussian.com [mailto:help<<at>>gaussian.com]
> > > Sent: 03 June 2005 22:58
> > > To: ben sattelle
> > > Subject: Re: AIM in g03
> > >
> > >
> > >
> > > Dr. Sattelle,
> > >
> > > RWF 524 is the final MO coefficients from the converged SCF.
> > > What is the rest of the route that generates this error?
> > >
> > >
> > > On Fri, Jun 03, 2005 at 09:10:23AM +0100, ben sattelle wrote:
> > >
> > > >Dear sir madam,
> > > >
> > > >I receive the following error when attempting AIM population
> analysis
> > > >with the route card aim=charges ...
> > > >
> > >
> >
> >---------------------------------------------------------------------
> >-
> > > > This link is based on concepts and algorithms described in:
> > > > JCP 106 (1997) 3607, JCP 105 (1996) 8741,
> > > > MolPhys 88 (1996) 621, CPL 255 (1996) 315, CPL 256
(1996)
> 449,
> > > > MolPhys 84 (1995) 707, JCompChem 16 (1995) 1394,
> > > > CPL 219 (1994) 151, CPL 203 (1993) 137, CPL 194
(1992)
> 73,
> > > > JACS 114 (1992) 4392, THEOCHEM 255 (1992) 9, JACS 113
(1991)
> > > >
> > > 4142,
> > >
> > > > IJQC S24 (1990) 15.
> > > >
> > > > Accuracy reduced in fast calculations of atomic charges.
> > > > (Spin)orbitals with zero occupancies ignored. Primitives
> > > > contributing lt. 0.1E-04 neglected in density
> > > >
> > > calculations.
> > >
> > > > PrimPairs contributing lt. 0.1E-04 neglected in atomic
> integrations.
> > > >
> > > > MxBpIt=10, SBpMax= 2.0, NGrd=20, LookUp=100, NTrig=20,
> > > >
> > > GueDis=0.1E-05,
> > >
> > > > HowFar= 5.0, PraInf=20.0, RScale= 2.0, NInCho= 7,
RtFSec=20.0,
> > > > TolerR=0.1E-09, NInGrd=20, EpsInt=0.10E-01, EpsSfF= 6.0,
> > > > NStRK=20, IPrSma=0, MItLoc=10, ITlLoc= 7, IDcInt=10,
IPrLoc=0.
> > > >
> > > >
> > >
> ----------------------------------------------------------------------
> > >
> > > >
> > > > Using densities on the checkpoint file.
> > > >
> > > >
> > > >
> > >
> **********************************************************************
> > >
> > > >
> > > > Properties of atoms in molecules using the SCF
density.
> > > >
> > > >
> > > >
> > >
> **********************************************************************
> > >
> > > >
> > > > Operation on file out of range.
> > > >FileIO: IOper= 2 IFilNo(1)= -524 Len= 252004 IPos=
> 0
> > > >
> > > Q=
> > >
> > > >182901706792
> > > >
> > > >
> > > > dumping /fiocom/, unit = 1 NFiles = 54 SizExt = 524288
> WInBlk
> > =
> > > >512
> > > > defal = T LstWrd = 4482048 FType=2
> > FMxFil=10000
> > > >
> > > > Number 0 0 501 502
503
> > > >507 508 514
> > > > Base 3707904 4461568 423424 435712
583680
> > > >584192 1303040 2195456
> > > > End 3957760 4482048 424424 479812
583960
> > > >844196 1303070 2321709
> > > > End1 3957760 4482048 424448 480256
584192
> > > >844288 1303552 2321920
> > > > Wr Pntr 3707904 4461568 423424 435712
583680
> > > >584192 1303040 2195456
> > > > Rd Pntr 3707904 4461568 423424 435712
583680
> > > >584192 1303040 2195456
> > > > Length 249856 20480 1000 44100
280
> > > >260004 30 126253
> > > >
> > > > Number 515 516 517 518
520
> > > >521 522 523
> > > > Base 1690112 1311232 3690496 3311616
1309696
> > > >1293312 3707392 3706368
> > > > End 2195124 1689991 3706058 3690375
1309706
> > > >1293347 3707889 3707362
> > > > End1 2195456 1690112 3706368 3690496
1310208
> > > >1293824 3707904 3707392
> > > > Wr Pntr 1690112 1311232 3690496 3311616
1309696
> > > >1293312 3707392 3706368
> > > > Rd Pntr 1690112 1311232 3690496 3311616
1309696
> > > >1293312 3707392 3706368
> > > > Length 505012 378759 15562 378759
10
> > > >35 497 994
> > > >
> > > > Number 524 528 532 551
552
> > > >559 562 563
> > > > Base 3958272 4208128 4335104 1292288
1291264
> > > >1298432 1084928 4334592
> > > > End 4207766 4334381 4461357 1292326
1291296
> > > >1298434 1291007 4335094
> > > > End1 4208128 4334592 4461568 1292800
1291776
> > > >1298944 1291264 4335104
> > > > Wr Pntr 3958272 4208128 4335104 1292288
1291264
> > > >1298432 1084928 4334592
> > > > Rd Pntr 3958272 4208128 4335104 1292326
1291264
> > > >1298432 1291007 4334592
> > > > Length 249494 126253 126253 38
32
> > > >2 206079 502
> > > >
> > > > Number 565 570 577 579
580
> > > >581 582 583
> > > > Base 1302528 844288 1300992 1291776
1297408
> > > >1301504 1299456 1298944
> > > > End 1302702 1084288 1301042 1291807
1298431
> > > >1302070 1300962 1298976
> > > > End1 1303040 1084416 1301504 1292288
1298432
> > > >1302528 1300992 1299456
> > > > Wr Pntr 1302528 844288 1300992 1291776
1297408
> > > >1301504 1299456 1298944
> > > > Rd Pntr 1302528 844288 1300992 1291776
1297408
> > > >1301504 1299456 1298944
> > > > Length 174 240000 50 31
1023
> > > >566 1506 32
> > > >
> > > > Number 584 598 603 605
606
> > > >619 670 674
> > > > Base 1303552 480256 1310208 1310720
3957760
> > > >1304064 1293824 1084416
> > > > End 1303738 480258 1310209 1310721
3958257
> > > >1308581 1297149 1084727
> > > > End1 1304064 480768 1310720 1311232
3958272
> > > >1308672 1297408 1084928
> > > > Wr Pntr 1303552 480256 1310208 1310720
3957760
> > > >1304064 1293824 1084416
> > > > Rd Pntr 1303552 480256 1310208 1310720
3957760
> > > >1304064 1297149 1084416
> > > > Length 186 2 1 1
497
> > > >4517 3325 311
> > > >
> > > > Number 685 695 698 742
989
> > > >991 992 993
> > > > Base 2321920 1308672 1292800 2571776
424448
> > > >429056 428544 422912
> > > > End 2571414 1309661 1292986 3311360
428448
> > > >435618 428553 423112
> > > > End1 2571776 1309696 1293312 3311616
428544
> > > >435712 429056 423424
> > > > Wr Pntr 2321920 1308672 1292800 2571776
424448
> > > >429056 428544 422912
> > > > Rd Pntr 2321920 1308672 1292800 2571776
424448
> > > >435618 428553 423112
> > > > Length 249494 989 186 739584
4000
> > > >6562 9 200
> > > >
> > > > Number 994 995 996 997
998
> > > >999
> > > > Base 40448 422400 41472 41984
40960
> > > >480768
> > > > End 40478 422420 41672 421996
41060
> > > >583272
> > > > End1 40960 422912 41984 422400
41472
> > > >583680
> > > > Wr Pntr 40448 422400 41472 41984
40960
> > > >480768
> > > > Rd Pntr 40478 422420 41672 421996
41060
> > > >483272
> > > > Length 30 20 200 380012
100
> > > >102504
> > > >
> > > >
> > > > dumping /fiocom/, unit = 2 NFiles = 30 SizExt = 0
> WInBlk
> > =
> > > >64
> > > > defal = F LstWrd = 2564288 FType=2
> > FMxFil=10000
> > > >
> > > > Number 0 0 501 502
503
> > > >507 508 520
> > > > Base 44513 2564270 797017 798017
2563804
> > > >842117 43389 1933587
> > > > End 544511 2564288 798017 842117
2564084
> > > >1102121 43419 1933597
> > > > End1 544511 2564288 798017 842117
2564084
> > > >1102121 43419 1933597
> > > > Wr Pntr 44513 2564270 797017 798017
2563804
> > > >842117 43389 1933587
> > > > Rd Pntr 44513 2564270 797017 798017
2563804
> > > >842117 43389 1933587
> > > > Length 499998 18 1000 44100
280
> > > >260004 30 10
> > > >
> > > > Number 521 522 524 526
536
> > > >538 551 552
> > > > Base 1933667 43519 1933702 2183196
544511
> > > >670764 1933629 1933597
> > > > End 1933702 44513 2183196 2432690
670764
> > > >797017 1933667 1933629
> > > > End1 1933702 44513 2183196 2432690
670764
> > > >797017 1933667 1933629
> > > > Wr Pntr 1933667 43519 1933702 2183196
544511
> > > >670764 1933629 1933597
> > > > Rd Pntr 1933667 43519 1933702 2183196
544511
> > > >670764 1933629 1933597
> > > > Length 35 994 249494 249494
126253
> > > >126253 38 32
> > > >
> > > > Number 562 570 584 603
605
> > > >619 670 674
> > > > Base 1727508 1102121 1342121 2437239
2437207
> > > >2432690 40064 2563493
> > > > End 1933587 1342121 1342307 2563493
2437239
> > > >2437207 43389 2563804
> > > > End1 1933587 1342121 1342307 2563493
2437239
> > > >2437207 43389 2563804
> > > > Wr Pntr 1727508 1102121 1342121 2437239
2437207
> > > >2432690 40064 2563493
> > > > Rd Pntr 1727508 1102121 1342121 2563493
2437207
> > > >2432690 40064 2563493
> > > > Length 206079 240000 186 126254
32
> > > >4517 3325 311
> > > >
> > > > Number 695 698 989 993
997
> > > >998
> > > > Base 1342307 2564084 1343296 1347296
1347496
> > > >43419
> > > > End 1343296 2564270 1347296 1347496
1727508
> > > >43519
> > > > End1 1343296 2564270 1347296 1347496
1727508
> > > >43519
> > > > Wr Pntr 1342307 2564084 1343296 1347296
1347496
> > > >43419
> > > > Rd Pntr 1342307 2564084 1343296 1347296
1347496
> > > >43419
> > > > Length 989 186 4000 200
380012
> > > >100
> > > >
> > > >
> > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288
> WInBlk
> > =
> > > >512
> > > > defal = T LstWrd = 65536 FType=2
> > FMxFil=10000
> > > >
> > > > Number 0
> > > > Base 40448
> > > > End 65536
> > > > End1 65536
> > > > Wr Pntr 40448
> > > > Rd Pntr 40448
> > > > Length 25088
> > > > Error termination in NtrErr:
> > > > NtrErr Called from FileIO.
> > > >
> > > >
> > > >... I wonder if you could help me get around this? is the
error
> > > >is
> > AIM
> > > >specific?
> > > >
> > > >Regards, Ben Sattelle.
> > > >
> > >
> > > --
> > > Douglas J. Fox
> > > Technical Support
> > > Gaussian, Inc.
> > > help<<at>>gaussian.com
> >
> > --
> > Douglas J. Fox
> > Technical Support
> > Gaussian, Inc.
> > help<<at>>gaussian.com
>
> --
> Douglas J. Fox
> Technical Support
> Gaussian, Inc.
> help<<at>>gaussian.com
--
Douglas J. Fox
Technical Support
Gaussian, Inc.
help<<at>>gaussian.com
-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request<<at>>ccl.net] On
Behalf Of Rachel Crespo
Sent: 22 June 2005 14:22
To: chemistry<<at>>ccl.net
Subject: CCL:About AIM analysis in Gaussian
Dear CCL members
I am interesting in Atom in Molecules (AIM) analysis. I know that G98
had the AIM keyword, nevertheless G03 do not have it. Are there any
technical problem with the AIM code in G98? Why AIM were removed in
GO3?
Thanks
Rachel
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