GAMESS not correctly calculating ESPs when using a solvent correction in versions higher than 2019-R2

[Callum-Macfarlane]

• [X] Summary of the issue and expected results. When calculating ESPs, the electron contributions are giving erroneous results when also using a solvent correction. Specifically when using $ELPOT IEPOT=1 WHERE=PDC $END and $PCM SOLVNT=WATER $END .

This has been tested on 2019-R2 which does not display the behavior and on 2020 R1 which does display the behavior. It is present in the most recent version as well.

I have attached an archive with a GAMESS input file we used to generate outputs with GAMESS versions 2019R2 and 2020R1 (and also listed the input file below) GAMESS_ESP_Differences.zip

• [X] Description of the run environment:

GAMESS 2019-R2:

• Math library: Intel MKL
• Communication Library: OpenMPI
• Compiler: Intel OneAPI 2023.2.0 (classic compilers) OS:

  VERSION="8.9 (Green Obsidian)"
  ID="rocky"
  ID_LIKE="rhel centos fedora"
  VERSION_ID="8.9"
  PLATFORM_ID="platform:el8"
  PRETTY_NAME="Rocky Linux 8.9 (Green Obsidian)"
  SUPPORT_END="2029-05-31"
  ROCKY_SUPPORT_PRODUCT="Rocky-Linux-8"
  ROCKY_SUPPORT_PRODUCT_VERSION="8.9"
  REDHAT_SUPPORT_PRODUCT="Rocky Linux"
  REDHAT_SUPPORT_PRODUCT_VERSION="8.9"

GAMESS 2023-R1:

• Math library: Cray Scientific Libraries (libsci)
• Communication library: Cray’s Message Passing Toolkit (MPT)
• Compiler: Gcc OS:

  NAME="SLES"
  VERSION="15-SP4"
  VERSION_ID="15.4"
  PRETTY_NAME="SUSE Linux Enterprise Server 15 SP4"
  ID="sles"
  ID_LIKE="suse"
  ANSI_COLOR="0;32"
  CPE_NAME="cpe:/o:suse:sles:15:sp4"

• [X] An input file (if applicable) to reproduce the issue.

    RUNTYP=OPTIMIZE ICHARG=0 DFTTYP=wB97X
     $END
 $SCF DIRSCF=.TRUE.  $END

 $STATPT NSTEP=400 OPTTOL=0.0005 $END
 $SYSTEM MWORDS=512 MEMDDI=8192 $END
 $BASIS NGAUSS=6 GBASIS=N31 NDFUNC=1 $END
 $ELPOT IEPOT=1 WHERE=PDC $END
 $PDC PTSEL=CONNOLLY CONSTR=CHARGE VDWSCL=1.4 
    VDWINC=0.2 LAYER=4 PTDENS=1 MAXPDC=50000 $END
 $GUESS  GUESS=HUCKEL $END
 $PCM SOLVNT=WATER SMD=.TRUE. $END

 $DATA
wB97X/6-31G(d) OPT + ESP fit charges
C1
 C           6.0  -0.1189114607  -1.3886836570  -0.0024409738
 C           6.0   1.1429822337  -0.7973074178  -0.0025261387
 C           6.0   1.2621686230   0.5909430023  -0.0022299395
 C           6.0   0.1189358341   1.3882960938   0.0020118900
 C           6.0  -1.1432549045   0.7975178722   0.0036080835
 C           6.0  -1.2618755144  -0.5907920345   0.0018077481
 H           1.0  -0.2115733949  -2.4721439686   0.0014780017
 H           1.0   2.0348738671  -1.4193838023   0.0013034998
 H           1.0   2.2472150059   1.0518064115   0.0007166078
 H           1.0   0.2116430471   2.4717190648  -0.0009024757
 H           1.0  -2.0350071903   1.4198698458  -0.0018048577
 H           1.0  -2.2469142875  -1.0515278823  -0.0011392544
 $END

• (Optional) A copy of your install.info file.