Page 1 of 1

Interfacing with GAMESS VERSION = 20 APR 2017 (R1)

PostPosted: Fri Jun 16, 2017 12:47 am
by martin
In the install guide for gamess (5 DEC 2014 R1) step 2 is to edit the source file. For example:
Code: Select all
    C
    C     ----- DISPERSION CORRECTIONS
    C
          IF(DC) THEN
             CALL DFTD3(1,EDISP,DUMMY)
             ETOTD = ETOT
             IF(ETOT.NE.ZERO) ETOT = ETOT + EDISP
             E0 = E0 + EDISP                        ! Add this line
          ELSE
             EDISP=0
          END IF


In the recent version the same section reads:
Code: Select all
C
C     ----- DISPERSION CORRECTIONS
C
      IF(DC) THEN
         CALL DFTD3(1,EDISP,DUMMY)
         ETOTD = ETOT
         IF(ETOT.NE.ZERO) ETOT = ETOT + EDISP
         E0NBO = E0NBO + EDISP
      ELSE
         EDISP=0.0D+00
      END IF


The edit therefore is no longer necessary.

Re: Interfacing with GAMESS VERSION = 20 APR 2017 (R1)

PostPosted: Mon Jul 03, 2017 9:04 pm
by ericg
Thanks for the heads-up!

Eric