Subject: summary: semiemp. calc. with d-orbitals

From: [email-masked] (Ferenc Molnar)
Date: Mon, 11 Jul 94 15:46:29 +0200

Dear Netters:

I recently asked for a semiempirical program that
could deal with d-orbitals.

First I would like to thank everbody who replied!

Original message:
>A friend of mine needs information about thermodynamic
>data of systems containing compounds similar to PF6-.
>She wants to do some semiempirical calculations.
>MOPAC is not able to treat this systems because
>of the missing d-orbitals.

>Does anybody know about semiempirical quantum
>chemical programs which can provide these data?

Some people asked me to summarize the answers and so
I decided to post the summary to the net.

The program which most people recomended is MNDO93 (MNDO/d)
>from Walter Thiel.

Summary of replies:

>MNDO93, from Walter Thiel, can treat this molecular system.  Output follows.
>
>Best Wishes,
>
>Gene
>
>
>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>	Eugene D. Fleischmann, Ph.D.
>	Computational Chemist
>	Cray Research, Inc.		(609) 252-1250
>	121 Commons Way			[email-masked]
>	Princeton, NJ  08540
>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>1
>
> PROGRAM MNDO93.
> VERSION 4.1 OF JULY 21, 1993.
>
> COPYRIGHT BY WALTER THIEL,
> ORGANISCH-CHEMISCHES INSTITUT,
> UNIVERSITAET ZUERICH,
> CH-8057 ZUERICH, SWITZERLAND.
>
> UNICHEM VERSION
> MNDO93 2.3/UC-2.3              
>
>
>
> *** OPTIONS FROM THE FIRST LINE OF INPUT    ***
> *** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
>
> LIMIT  = 99999     IOP    =   -2     JOP    =    0     IGEOM  =    0     IFORM  =    1
> IMODE  =     0     INOUT  =    0     IPAROK =    0     NSAV7  =    0     NSAV8  =    0
> NSAV9  =     0     NSAV13 =    1     NSAV16 =    0     IMMOK  =    0     IHBOND =    0
> IROTD  =     3     IREPD  =    0     IPHCO  =    0
>
>
>
> AM1
>
> GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM
>
> INPUT IN INTERNAL COORDINATES
>
> INPUT OF MOLECULAR DATA IN FREE FORMAT
>
> DATA FOR GRAPHICAL EVALUATION SAVED ON FILE NB13
>
>
>
> *** OPTIONS FROM THE SECOND LINE OF INPUT   ***
> *** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
>
>
> MAXEND = 9999     MAXLIN =    4     MAXRTL = 9999     ISCF   =    6     IPL    =    6
> MIDDLE =    0     IPRINT =    0     KPRINT =    0     LPRINT =    0     MPRINT =    0
> JPRINT =    0     IPREC  =    1     ICONV  =    0     IHESS  =    0     IUP    =    0
> NREPET =    3     NRST   =  999     LDROP  =   10     LDELL  =   10     LSUB   =    0
> LALPHA =    0     LCONV  =   50     LTOLF  =    1     LMAXST =    1     IGRAD  =    0
> LFAC   =  100     KPOINT =    0     KMASS  =    0     INC    = 1000     NTEMP  =    0
> NTEMP1 =    0     NTEMP2 =    0
>
>
>
> 
> SYSTEM 1                                                                        
>
>
>     INPUT GEOMETRY
>
>
>      ATOM      ATOMIC               BOND LENGTH          BOND ANGLE           TWIST ANGLE
>     NUMBER     NUMBER               (ANGSTROMS)           (DEGREES)            (DEGREES)
>        I                                NA I                NB NA I            NC NB NA I                NA     NB     NC
>
>        1         15
>        2          9                   1.74000 *                                                           1
>        3          9                   1.74000 *           90.00000 *                                      1      2     
>        4          9                   1.74000 *          180.00000 *           61.22618 *                 1      2      3
>        5          9                   1.74000 *           90.00000 *         -180.00000 *                 1      2      3
>        6          9                   1.74000 *           90.00000 *          -90.00000 *                 1      2      3
>        7          9                   1.74000 *           90.00000 *           90.00000 *                 1      2      3
>
>
>
>     **********
>
>     *  VARIABLES TO BE OPTIMIZED, OF WHICH THERE ARE  15
>1
>
>     
>     SYSTEM 1                                                                        
>
>
>     INITIAL CARTESIAN COORDINATES (ANGSTROMS)
>
>     ATOM NO.        ATOMIC NO.         X-COORDINATE        Y-COORDINATE        Z-COORDINATE       ATOMIC ORBITALS
>
>
>         1                15                0.000000            0.000000            0.000000            1 TO   4
>         2                 9                1.740000            0.000000            0.000000            5 TO   8
>         3                 9                0.000000            1.740000            0.000000            9 TO  12
>         4                 9               -1.740000            0.000000            0.000000           13 TO  16
>         5                 9                0.000000           -1.740000            0.000000           17 TO  20
>         6                 9                0.000000            0.000000            1.740000           21 TO  24
>         7                 9                0.000000            0.000000           -1.740000           25 TO  28
>
>
>
>     INITIAL INTERATOMIC DISTANCES (ANGSTROMS)
>
>
>             1           2           3           4           5           6           7       
> ----------------------------------------------------------------------------------------
>   1      0.00000
>   2      1.74000     0.00000
>   3      1.74000     2.46073     0.00000
>   4      1.74000     3.48000     2.46073     0.00000
>   5      1.74000     2.46073     3.48000     2.46073     0.00000
>   6      1.74000     2.46073     2.46073     2.46073     2.46073     0.00000
>   7      1.74000     2.46073     2.46073     2.46073     2.46073     3.48000     0.00000
>
>
>
> MOLECULAR CHARGE        -1
> NUMBER OF ELECTRONS     48
> DOUBLY OCCUPIED MOS     24
>
>
> *** OPTIONS FOR THE MOLECULE UNDER STUDY    ***
> *** DEFINED EITHER EXPLICITLY OR BY DEFAULT ***
>
> KHARGE =   -1     IMULT  =    0     KTRIAL =    0     KGEOM  =    0     IPUBO  =    1
> IUHF   =    0     KITSCF =  999     NPRINT =   -1     IFAST  =    0     IDIAG  =    0
> KSYM   =    0     NUMSYM =    0     KCI    =    0     NSTART =    4     NSTEP  =    4
>
>
>
> GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM
> 
> SYSTEM 1                                                                        
>
>
> *****
>
> FUNCTION VALUE  -410.82788     IS REPLACED BY VALUE  -419.78864     FOUND IN RESTART PROCEDURE.
> THE CORRESPONDING X VALUES AND GRADIENTS ARE ALSO REPLACED.
>
>
> AT THE BEGINNING OF CYCLE    1  THE FUNCTION VALUE IS   -419.78864
> THE CURRENT POINT IS ...
>
>   I         1           2           3           4           5           6           7           8           9          10
> X(I)     1.73000     1.73000    90.57296     1.73000   180.57296    60.65322     1.73000    90.57296  -179.42704     1.73000
> G(I)   149.83792   148.74434     2.50027   147.33328     2.41104     0.00235   148.43677     3.45653     0.48987   147.99723
>
>   I        11          12          13          14          15        
> X(I)    90.57296   -89.42704     1.73000    90.57296    90.57296 
> G(I)     3.82462     0.70566   149.18039     2.14168     1.14277 
>
> ANGLE COSINE   =  0.9669E+00
> ALPHA.P.G TEST =  0.8932E+02
> GRADIENT NORM  =  0.3640E+03
>
> TERMINATION TESTS ...
> FUNCTION EVALUATIONS =   4
> RELATIVE CHANGE IN X = 0.7225E-01
> ABSOLUTE CHANGE IN F = 0.7603E+02
> GRADIENT NORM        = 0.1739E+03
>
> TOTAL TIME             0.185 SECONDS
>
>
> *****
>
> FUNCTION VALUE  -495.82245     IS REPLACED BY VALUE  -499.63689     FOUND IN RESTART PROCEDURE.
> THE CORRESPONDING X VALUES AND GRADIENTS ARE ALSO REPLACED.
>
>
> AT THE BEGINNING OF CYCLE    2  THE FUNCTION VALUE IS   -499.63689
> THE CURRENT POINT IS ...
>
>   I         1           2           3           4           5           6           7           8           9          10
> X(I)     1.54000     1.54000    90.00212     1.54000   180.00220    53.20477     1.54000    90.00154  -179.97349     1.54000
> G(I)   -52.19185   -52.20605     0.01149   -52.20724     0.02609     0.00000   -52.19238     0.01532     0.07199   -52.23094
>
>   I        11          12          13          14          15        
> X(I)    90.00139   -89.98147     1.54000    90.00248    90.01152 
> G(I)     0.01635     0.03145   -52.16775     0.01281    -0.00743 
>
> ANGLE COSINE   =  0.9954E+00
> ALPHA.P.G TEST =  0.8854E+01
> GRADIENT NORM  =  0.1279E+03
>
> TERMINATION TESTS ...
> FUNCTION EVALUATIONS =   6
> RELATIVE CHANGE IN X = 0.9822E-02
> ABSOLUTE CHANGE IN F = 0.4691E+01
> GRADIENT NORM        = 0.1429E+02
>
> TOTAL TIME             0.281 SECONDS
>
>
> *****
>
> AT THE BEGINNING OF CYCLE    3  THE FUNCTION VALUE IS   -504.32786
> THE CURRENT POINT IS ...
>
>   I         1           2           3           4           5           6           7           8           9          10
> X(I)     1.56442     1.56744    90.00038     1.57283   179.99819    53.20460     1.56864    89.99997  -180.04072     1.57001
> G(I)    -9.68670    -5.69299    -0.48432     1.10500    -0.22661     0.00000    -4.16510    -0.48907    -0.47186    -2.37170
>
>   I        11          12          13          14          15        
> X(I)    89.99981   -89.99624     1.56628    90.00034    90.01366 
> G(I)    -0.49039     0.18735    -7.25513    -0.48448     0.10127 
>
> ANGLE COSINE   =  0.7057E+00
> ALPHA.P.G TEST =  0.7018E+00
>
> TERMINATION TESTS ...
> FUNCTION EVALUATIONS =   7
> RELATIVE CHANGE IN X = 0.1700E-02
> ABSOLUTE CHANGE IN F = 0.5540E-01
> GRADIENT NORM        = 0.4056E+01
>
> TOTAL TIME             0.327 SECONDS
>
>
> *****
>
> AT THE BEGINNING OF CYCLE    4  THE FUNCTION VALUE IS   -504.38326
> THE CURRENT POINT IS ...
>
>   I         1           2           3           4           5           6           7           8           9          10
> X(I)     1.56951     1.57087    90.08048     1.57227   180.03616    53.20397     1.57131    90.05466  -179.56048     1.57168
> G(I)    -2.01152    -0.49114     0.36088     0.92010     0.40443     0.00011    -0.14630     0.33743     2.52229    -0.04546
>
>   I        11          12          13          14          15        
> X(I)    90.05152   -90.09231     1.57043    90.08846    89.98174 
> G(I)     0.33905    -1.57723    -0.67792     0.37951    -1.14810 
>
> ANGLE COSINE   =  0.8496E+00
> ALPHA.P.G TEST =  0.4150E-01
>
> TERMINATION TESTS ...
> FUNCTION EVALUATIONS =   9
> RELATIVE CHANGE IN X = 0.1025E-02
> ABSOLUTE CHANGE IN F = 0.1224E-01
> GRADIENT NORM        = 0.1827E+01
>
> TEST ON G SATISFIED
>
> TOTAL TIME             0.394 SECONDS
>
>
> *****
>
> AT THE BEGINNING OF CYCLE    5  THE FUNCTION VALUE IS   -504.39550
> THE CURRENT POINT IS ...
>
>   I         1           2           3           4           5           6           7           8           9          10
> X(I)     1.57074     1.57162    90.08593     1.57203   180.03143    53.19983     1.57186    90.05894  -179.93670     1.57202
> G(I)    -0.27703     0.52262     0.48351     0.75610     0.05976     0.00001     0.78409     0.44342     0.11066     0.91911
>
>   I        11          12          13          14          15        
> X(I)    90.05556   -89.96266     1.57134    90.09384    90.04212 
> G(I)     0.43976     0.02513     0.24362     0.50279     0.05960 
>
> ANGLE COSINE   =  0.7316E+00
> ALPHA.P.G TEST =  0.9709E-02
>
> TERMINATION TESTS ...
> FUNCTION EVALUATIONS =  10
> RELATIVE CHANGE IN X = 0.3590E-03
> ABSOLUTE CHANGE IN F = 0.2086E-02
> GRADIENT NORM        = 0.6802E+00
>
> TEST ON G SATISFIED
>
> TOTAL TIME             0.438 SECONDS
>
>
> *****
>
> AT THE BEGINNING OF CYCLE    6  THE FUNCTION VALUE IS   -504.39758
> THE CURRENT POINT IS ...
>
>   I         1           2           3           4           5           6           7           8           9          10
> X(I)     1.57090     1.57138    90.01555     1.57157   180.02398    53.19852     1.57147    90.01535  -179.98738     1.57152
> G(I)    -0.39156     0.15595     0.02588     0.33857     0.12611     0.00000     0.22123     0.10048    -0.00810     0.27887
>
>   I        11          12          13          14          15        
> X(I)    90.01481   -89.98985     1.57126    90.01333    90.01828 
> G(I)     0.11038     0.00409     0.01310     0.00222     0.06765 
>
> ANGLE COSINE   =  0.7441E+00
> ALPHA.P.G TEST =  0.1288E-02
>
> TERMINATION TESTS ...
> FUNCTION EVALUATIONS =  11
> RELATIVE CHANGE IN X = 0.1350E-03
> ABSOLUTE CHANGE IN F = 0.2430E-03
> GRADIENT NORM        = 0.1528E+00
>
> TEST ON G SATISFIED
> TEST ON F SATISFIED
>
> TOTAL TIME             0.481 SECONDS
>1
>     
>     SYSTEM 1                                                                        
>
>
>
>     EIGENVALUES (EV).
>
>
>             1           2           3           4           5
>    0   -44.45950   -43.41352   -43.41227   -43.41198   -39.50464
>    5   -39.50430   -16.31890   -13.72694   -13.72675   -13.72657
>   10   -10.34443   -10.34437   -10.34403    -9.38940    -9.38926
>   15    -9.38898    -9.08080    -9.08066    -9.08048    -9.05593
>   20    -9.05563    -8.76614    -8.76612    -8.76598     7.89807
>   25    12.01447    12.01475    12.01529
>
>
>
>     SCF HEAT OF FORMATION     -504.39783 KCAL/MOL
>     SCF BINDING ENERGY         -30.06408 EV
>     SCF TOTAL ENERGY         -3048.24442 EV
>     ELECTRONIC ENERGY        -8894.62531 EV
>     NUCLEAR ENERGY            5846.38090 EV
>     IONIZATION ENERGY            8.76598 EV
>     SCF CYCLES                   2
>
>
>     THE DENSITY MATRIX HAS BEEN SAVED ON FILE  1
>
>
>
>     NET ATOMIC CHARGES AND ORBITAL POPULATIONS.
>
>     ATOM    I        CHARGE      DENSITY        S          PX          PY          PZ
>
>      P      1        2.90259     2.09741     0.70997     0.46248     0.46248     0.46248
>      F      2       -0.65041     7.65041     1.93910     1.75000     1.98065     1.98065
>      F      3       -0.65045     7.65045     1.93912     1.98066     1.75001     1.98066
>      F      4       -0.65043     7.65043     1.93911     1.75000     1.98066     1.98066
>      F      5       -0.65043     7.65043     1.93912     1.98066     1.74999     1.98066
>      F      6       -0.65044     7.65044     1.93912     1.98066     1.98066     1.75000
>      F      7       -0.65043     7.65043     1.93912     1.98066     1.98066     1.75000
>
>
>
>     DIPOLE              X           Y           Z         TOTAL
>
>     POINT-CHARGE     0.00073    -0.00130    -0.00014     0.00150
>     HYBRID           0.00003    -0.00009    -0.00001     0.00009
>     SUM              0.00076    -0.00139    -0.00015     0.00159
>1
> 
> SYSTEM 1                                                                        
>
>
>
> OPTIMIZATION FINISHED AFTER   6 CYCLES AND  12 FUNCTION EVALUATIONS
>
> FINAL HEAT OF FORMATION     -504.39783 KCAL/MOL
>
>
>
> FINAL VARIABLES AND GRADIENTS
>
>
>   I         1           2           3           4           5           6           7           8           9          10
> X(I)     1.57119     1.57128    90.00422     1.57126   179.99851    53.19802     1.57130    89.99840  -179.99761     1.57129
> G(I)    -0.10524    -0.02513     0.01678    -0.02814    -0.04073     0.00000     0.03777    -0.02000    -0.00174     0.00014
>
>   I        11          12          13          14          15        
> X(I)    89.99764   -89.98967     1.57127    90.00556    89.99371 
> G(I)    -0.02482     0.05067    -0.01538     0.02620    -0.05456 
>
>
>
> FINAL OPTIMIZED GRADIENT NORM                0.15281
>
> FINAL CARTESIAN GRADIENT NORM                0.16035
>
>
>
>
>      ATOM      ATOMIC               BOND LENGTH          BOND ANGLE           TWIST ANGLE
>     NUMBER     NUMBER               (ANGSTROMS)           (DEGREES)            (DEGREES)
>        I                                NA I                NB NA I            NC NB NA I                NA     NB     NC
>
>        1         15
>        2          9                   1.57119 *                                                           1
>        3          9                   1.57128 *           90.00422 *                                      1      2     
>        4          9                   1.57126 *          179.99851 *           53.19802 *                 1      2      3
>        5          9                   1.57130 *           89.99840 *         -179.99761 *                 1      2      3
>        6          9                   1.57129 *           89.99764 *          -89.98967 *                 1      2      3
>        7          9                   1.57127 *           90.00556 *           89.99371 *                 1      2      3
>
>
>
> CARTESIAN COORDINATES (ANGSTROMS)
>
>        I         NI                X           Y           Z
>
>        1         15              0.00000     0.00000     0.00000
>        2          9              1.57119     0.00000     0.00000
>        3          9             -0.00012     1.57128     0.00000
>        4          9             -1.57126     0.00002    -0.00003
>        5          9              0.00004    -1.57130     0.00007
>        6          9              0.00006     0.00028     1.57129
>        7          9             -0.00015     0.00017    -1.57127
>
>
>
> INTERATOMIC DISTANCES (ANGSTROMS)
>
>
>
>             1           2           3           4           5           6           7       
> ----------------------------------------------------------------------------------------
>   1      0.00000
>   2      1.57119     0.00000
>   3      1.57128     2.22215     0.00000
>   4      1.57126     3.14246     2.22202     0.00000
>   5      1.57130     2.22205     3.14258     2.22218     0.00000
>   6      1.57129     2.22202     2.22193     2.22219     2.22230     0.00000
>   7      1.57127     2.22217     2.22200     2.22198     2.22230     3.14256     0.00000
>
>
>
>     COMPUTATION TIME                 0.481 SECONDS

>From [email-masked]  Fri Jul  8 04:21:40 1994
>Received: from comsun.rz.uni-regensburg.de by rchsg8.chemie.uni-regensburg.de via SMTP (931110.SGI/URRZ-Sub-1.5-irix)
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>	by redvax1.dgsca.unam.mx; Thu, 7 Jul 94 20:16:57 CST
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>Date: Thu, 7 Jul 1994 20:15:55 -0600 (CST)
>From: Pisanty Baruch Alejandro-FQ <[email-masked]>
>Subject: Re: CCL:semiemp. QC with d-orbitals
>To: Ferenc Molnar <[email-masked]>
>In-Reply-To: <[email-masked]>
>Message-Id: <Pine.3.87.9407072055.B21425-0100000@redvax1>
>Mime-Version: 1.0
>Content-Type: TEXT/PLAIN; charset=US-ASCII
>Status: R
>
>Hi!
>
>Ask Carlo Mealli or Davide Proserpio.
>They contribute to the list frequently so you can find them in the archives.
>
>Yours,
>Alejandro
>
>.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .
>Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM,
>and Head of the Graduate Division, Faculty of Chemistry, UNAM
>Universidad Nacional Autonoma de Mexico (UNAM)
>Ciudad Universitaria
>04510 Mexico DF
>MEXICO
>
>Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010
>.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .

>
>From [email-masked]  Fri Jul  8 10:00:17 1994
>Received: from comsun.rz.uni-regensburg.de by rchsg8.chemie.uni-regensburg.de via SMTP (931110.SGI/URRZ-Sub-1.5-irix)
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>From: Hans-Ueli Suter <[email-masked]>
>Message-Id:  <[email-masked]>
>Subject: semiemp. d-Orbitals
>To: [email-masked]
>Date: Fri, 8 Jul 1994 10:01:54 +0200 (MET DST)
>X-Mailer: ELM [version 2.4 PL22]
>Mime-Version: 1.0
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>Status: R
>
>Dear Mr. Molnar,
>
>there has been a paper of the group of Thiel about that
>J.Comp.Chem. (1993), or ask Prof. Thiel directly
>(institute of organic chemistry, university
>of zurich, Winterthurerstr. 190, 8057 Zuerich).
>
>                           hope this helps ,
>                           Hans Ulrich  Suter

>From [email-masked]  Fri Jul  8 11:04:01 1994
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>From: [email-masked] (Thomas Steinke)
>Message-Id: <[email-masked]>
>Subject: CCL:semiemp. QC with d-orbitals (fwd)
>To: [email-masked]
>Date: Fri, 8 Jul 94 11:05:54 MET DST
>X-Mailer: ELM [version 2.3 PL11]
>Status: R
>
>Dear Ferenc,
>
>the latest version of Walther Thiels MNDO93 treats elements with d orbitals
>(the d orbitals are explicitely included in the basis set!).
>
>
>Best regards,
>
>Thomas Steinke
>
>
>-- 
>
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>From [email-masked]  Sat Jul  9 00:20:40 1994
>Received: from comsun.rz.uni-regensburg.de by rchsg8.chemie.uni-regensburg.de via SMTP (931110.SGI/URRZ-Sub-1.5-irix)
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>  (5.65c/IDA-1.4.4 for <[email-masked]>); Sat, 9 Jul 1994 00:22:21 +0200
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>	id AA29524; Fri, 8 Jul 1994 15:24:46 -0700
>From: [email-masked] (Kimberley Cousins)
>Message-Id: <[email-masked]>
>Subject: D-orbitals and semi-empirical calcs
>To: [email-masked]
>Date: Fri, 8 Jul 1994 15:24:46 -0700 (PDT)
>X-Mailer: ELM [version 2.4 PL22]
>Content-Type: text
>Content-Length: 293       
>Status: R
>
>Hi.  You might check the archives at osc-ccl.  There was a discussion
>about semi-empirical methods that use d-orbitals within the last six
>months.  The only thing I remember is that there is an mndo/d method under
>development or recently available.
>Kimberley Cousins
>[email-masked]
>
>

Ferenc Molnar

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