In TDDFT, the summary shows MS=0 even when it is a doublet.

[purine0422]

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• Summary of the issue and expected results.

• When inputting a Doublet in TDDFT, the output shows 'SUMMARY OF TDDFT RESULTS, STATES WITH MS= 0.' In a Doublet, MS should not be 0.

• Description of the run environment:

• sockets

  • operating system

• Ubuntu 22.04
  (examples: Centos 7, Ubuntu 14.04 LTS, Windows 10, OSX Sierra)

  • compiler (if using a pre-compiled binary indicate with pre-compiled binary)

• GNU 11.4
  (examples: GNU 6.2, Intel 17 Update 1, PGI 15.10)

  • math library

• lapack-3.12.0

  (examples: OpenBLAS, ATLAS, Intel MKL, ACML, OSX VecLib, GAMESS blas.o, PGI BLAS)

• communication library
  sockets
  (examples: sockets, Intel MPI, MVAPICH, MPICH, MS-MPI, OpenMPI)

• An input file (if applicable) to reproduce the issue.
  $SYSTEM MEMORY=9000000 $END
  $CONTRL SCFTYP=UHF UNITS=BOHR
  MAXIT=100 RUNTYP=ENERGY
  MULT=2 DFTTYP=SLYP TDDFT=EXCITE
  $END
  $BASIS GBASIS=N31 NGAUSS=6 $END
  $DFT SG1=.TRUE. $END
  $TDDFT MULT=2 NSTATE=10 TAMMD=.TRUE. SG1=.TRUE.
  $END
  $GUESS GUESS=HUCKEL $END
  $DATA
  TEST
  C1
  C 6.0 0.00 0.00 0.00
  H 1.0 2.039 0.00 0.00
  H 1.0 -1.0195 1.7658 0.00
  H 1.0 -1.0195 -1.7658 0.00
  $END

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

#!/bin/csh -f

Compilation configuration for GAMESS

Generated on DESKTOP-OVLB9BE

Generated at Sun Jul 21 20:07:13 JST 2024

setenv GMS_VERSION 00

GAMESS Paths

setenv GMS_PATH /home/purine/gamess
setenv GMS_BUILD_DIR /home/purine/gamess

Machine Type

setenv GMS_TARGET linux64
setenv GMS_HPC_SYSTEM_TARGET generic
setenv GMS_HPC_SYSTEM_TARGET generic
setenv GMS_ARCH x86_64

FORTRAN Compiler Setup

setenv GMS_FORTRAN gfortran
setenv GMS_GFORTRAN_VERNO 11.4

Mathematical Library Setup

setenv GMS_MATHLIB none
setenv GMS_THREADED_BLAS false
setenv GMS_LAPACK_LINK_LINE ""

parallel message passing model setup

setenv GMS_DDI_COMM sockets

Michigan State University Coupled Cluster

setenv GMS_MSUAUTO false

LIBCCHEM 2.0 interface

setenv GMS_HPCCHEM false
setenv GMS_HPCCHEM_PATH
setenv GMS_HPCCHEM_USE_DATA_SERVERS false

Intel Xeon Phi Build: none/knc/knl

setenv GMS_PHI none

Shared Memory Type: sysv/posix

setenv GMS_SHMTYPE sysv

GAMESS OpenMP support: true/false

setenv GMS_OPENMP false

GAMESS OpenMP Offload support: true/false

setenv GMS_OPENMP_OFFLOAD false
setenv GMS_USE_HIPFORT false
setenv USE_CUBLAS false
setenv USE_HIPBLAS false

GAMESS LibXC library: true/false

setenv GMS_LIBXC false

GAMESS MDI library: true/false

setenv GMS_MDI false

VM2 library: true/false

setenv GMS_VM2 false

Tinker: true/false

setenv TINKER false

VB2000: true/false

setenv VB2000 false

XMVB: true/false

setenv XMVB false

NEO: true/false

setenv NEO false

NBO: true/false

setenv NBO false

RISM: true/false

setenv RISM false

####################################################

Added any additional environmental variables or

module loads below if needed.

####################################################

Capture floating-point exceptions

setenv GMS_FPE_FLAGS ''