Interfacing with GAMESS VERSION = 20 APR 2017 (R1)

Interfacing with GAMESS VERSION = 20 APR 2017 (R1)

Postby martin » Fri Jun 16, 2017 12:47 am

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.
martin
 
Posts: 3
Joined: Thu Mar 24, 2016 3:22 am

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

Postby ericg » Mon Jul 03, 2017 9:04 pm

Thanks for the heads-up!

Eric
ericg
 
Posts: 265
Joined: Sat Dec 29, 2012 9:31 am


Return to NBO Installation

Who is online

Users browsing this forum: No registered users and 2 guests

cron