INSTALL.gms
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Installing NBO 5.0 in GAMESS (version 14-JAN-2003 R1):

1.  Compile and link GAMESS.  Ensure that GAMESS functions
    appropriately before attempting the NBO 5.0 installation.

    On SGI machines, use TARGET=sgi32, not sgi64.

2.  Use the Enable program distributed with NBO 5.0 to prepare
    gmsnbo.src.  Move this file to the source directory of the
    GAMESS distribution.

3.  In the GAMESS source directory, make the following modifications
    to the source files prppop.src, rhfuhf.src, and iolib.src:

    a)  prppop.src:  Uncomment the call to RUNNBO.  Also, modify
        this call to read the following:

           IF(NPROC.EQ.1.AND.RHO) CALL RUNNBO

        Note that NBO is not prepared to function correctly in
        the parallel version of GAMESS.  Sequential runs only!

    b)  rhfuhf.src:  Insert the COMMON block /ENEDA/ in the RHFCL
        and UHFOP routines.

           COMMON /ENEDA / E0

    c)  rhfuhf.src:  Insert the following instruction immediately
        after the ETOT = EHF+EN line of the UHFOP routine.

           IF(ITER.EQ.1) E0 = ETOT

    d)  iolib.src:  In the routine DAREAD, change the following
        instruction

           IF(LEN.LE.0           ) GO TO 810

        to read

           IF(LEN.LT.0           ) GO TO 810

    e)  iolib.src:  In the routine DAREAD, change the following
        instruction

           CALL DARD(V(IS),LENW,IDAF,NSP,IDTYP)

        to read 

           IF(LENW .GT. 0) CALL DARD(V(IS),LENW,IDAF,NSP,IDTYP)

    f)  iolib.src:  In the routine DAWRIT, change the following
        instruction

           IF (N .GT. 0 .AND. LEN .NE. IFILEN(NREC)) GO TO 800

        to read

           IF (N .GT. 0 .AND. LEN .GT. IFILEN(NREC)) GO TO 800

4.  Add the following line to the activate and compile steps of the
    compall script of the root GAMESS directory.

           ./comp gmsnbo

5.  Make the following changes to the comp script:

    a:  Include gmsnbo.src in the activation step.

           if ($MODULE == gmsnbo) goto act

    b:  For your particular target ($TARGET) machine, set the
        environment variable MACHIN to activate the *UNX lines of
        gmsnbo.src.

           if ($MODULE == gmsnbo) setenv MACHIN '*UNX'

    c:  If you're using f2c/gcc compilation on a Linux machine, 
        include the -Nx800 compiler (f2c) option.

    d:  If you're installing NBO on an SGI, set the following
        compiler options

           if ($MODULE == gmsnbo) set OPT='-O2 -backslash'

6.  Include gmsnbo.o in the link-edit step of the lked script.

7.  Compile and link GAMESS.


NBO Limitations:

1.  NBO will fail if GAMESS is run in parallel.  Run NBO only for 
    single-node (sequential) calculations.

Acknowledgement:

Dr. Song Huajie recommended the compiler options for installing
NBO 5.0 on SGI computers.

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