/dports/biology/mopac/mopac7-1.15/fortran/ |
H A D | frame.f | 39 VIB(2,J)=0.D0 40 VIB(3,J)=0.D0 41 VIB(4,J)=0.D0 45 VIB(1,J)=0.D0 96 VIB(1,I)=VIB(1,I)*SUM1 97 VIB(2,I)=VIB(2,I)*SUM2 98 VIB(3,I)=VIB(3,I)*SUM3 99 VIB(4,I)=VIB(4,I)*SUM4 100 VIB(5,I)=VIB(5,I)*SUM5 101 70 VIB(6,I)=VIB(6,I)*SUM6 [all …]
|
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-ot-1-vib/ |
H A D | TEST_FILES_RESET | 2 H2O-VIB-MS-INT-1.inp 4 H2O-VIB-MS-INT-2.inp 6 H2O-VIB-MS-INT-1.inp 8 H2O-VIB-MS-INT-2.inp 12 H2O-VIB-MS-INT-1.inp 14 H2O-VIB-MS-INT-2.inp 16 H2O-VIB-MS-INT-1.inp 18 H2O-VIB-MS-INT-2.inp 22 H2O-VIB-MS-INT-1.inp 24 H2O-VIB-MS-INT-2.inp [all …]
|
H A D | TEST_FILES | 7 H2O-VIB-MS-INT-1.inp 21 1.0E-14 0.009948 8 H2O-VIB-MS-INT-2.inp 21 1.0E-14 0.009948
|
H A D | H2O-VIB-MS-INT-2.inp | 46 PROJECT H2O-VIB-MS-INT-2
|
H A D | H2O-VIB-MS-INT-1.inp | 46 PROJECT H2O-VIB-MS-INT-1
|
/dports/devel/py-cclib/cclib-1.7.1/data/MOPAC/ |
H A D | h2o-force.aux | 101 VIB._FREQ:CM(-1)[09]= 123 VIB._T_DIP:ELECTRONS[09]= 125 VIB._TRAVEL:ANGSTROMS[09]= 127 VIB._RED_MASS:AMU[09]= 129 VIB._EFF_MASS:AMU[09]=
|
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2018/ |
H A D | nh3_ts_ir.out | 378 $VIB 441 $VIB 504 $VIB 571 $VIB 634 $VIB 696 $VIB 762 $VIB 825 $VIB 887 $VIB 953 $VIB [all …]
|
/dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2017/ |
H A D | nh3_ts_ir.out | 369 $VIB 432 $VIB 495 $VIB 562 $VIB 625 $VIB 687 $VIB 753 $VIB 816 $VIB 878 $VIB 944 $VIB [all …]
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-ot-1-vib/ |
H A D | TEST_FILES | 7 H2O-VIB-MS-INT-1.inp 21 1.0E-14 0.010078 8 H2O-VIB-MS-INT-2.inp 21 1.0E-14 0.010078
|
H A D | H2O-VIB-MS-INT-1.inp | 45 PROJECT H2O-VIB-MS-INT-1
|
H A D | H2O-VIB-MS-INT-2.inp | 45 PROJECT H2O-VIB-MS-INT-2
|
/dports/science/cdk/cdk-cdk-2.3/base/testdata/src/test/resources/data/gaussian/ |
H A D | 4-cyanophenylnitrene-Benzazirine-TS.g94.out | 671 VIB (BOT) 0.257788E-38 -38.588737 -88.853851 672 VIB (BOT) 1 0.164148E+01 0.215236 0.495600 673 VIB (BOT) 2 0.115488E+01 0.062539 0.144000 674 VIB (BOT) 3 0.618963E+00 -0.208335 -0.479710 675 VIB (BOT) 4 0.493243E+00 -0.306939 -0.706753 676 VIB (BOT) 5 0.417994E+00 -0.378830 -0.872289 677 VIB (BOT) 6 0.363518E+00 -0.439474 -1.011927 678 VIB (BOT) 7 0.275753E+00 -0.559479 -1.288249 679 VIB (BOT) 8 0.266973E+00 -0.573532 -1.320606 680 VIB (BOT) 9 0.239214E+00 -0.621213 -1.430395 [all …]
|
H A D | phenylnitrene.g94.out | 643 VIB (BOT) 0.259823E-44 -44.585322 -102.661498 644 VIB (BOT) 1 0.774875E+00 -0.110769 -0.255054 645 VIB (BOT) 2 0.617216E+00 -0.209563 -0.482536 646 VIB (BOT) 3 0.331578E+00 -0.479414 -1.103891 647 VIB (BOT) 4 0.281503E+00 -0.550516 -1.267610 648 VIB (BOT) 5 0.277411E+00 -0.556877 -1.282256 649 VIB (V=0) 0.272584E+01 0.435500 1.002776 650 VIB (V=0) 1 0.142219E+01 0.152957 0.352197 651 VIB (V=0) 2 0.129433E+01 0.112044 0.257991 652 VIB (V=0) 3 0.109995E+01 0.041374 0.095268 [all …]
|
H A D | phenylnitrene.g92.out | 882 VIB (BOT) 0.259823E-44 -44.585322 -102.661498 883 VIB (BOT) 1 0.774875E+00 -0.110769 -0.255054 884 VIB (BOT) 2 0.617216E+00 -0.209563 -0.482536 885 VIB (BOT) 3 0.331578E+00 -0.479414 -1.103892 886 VIB (BOT) 4 0.281503E+00 -0.550516 -1.267610 887 VIB (BOT) 5 0.277411E+00 -0.556877 -1.282256 888 VIB (V=0) 0.272584E+01 0.435500 1.002776 889 VIB (V=0) 1 0.142219E+01 0.152957 0.352197 890 VIB (V=0) 2 0.129433E+01 0.112044 0.257991 891 VIB (V=0) 3 0.109995E+01 0.041374 0.095268 [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/ |
H A D | abainf.h | 11 & VIB, RESTAR, DOWALK, GDALL, CCSD, & 25 & VIB, RESTAR, DOWALK, GDALL, CCSD, &
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/doc/user/ |
H A D | vib.tex | 14 input for the ``VIB'' package. VIB computes the Infra Red frequencies 19 VIB module projects out the translations and rotations of the nuclear 129 The ``VIB'' module can generate the vibrational analysis at various 140 after setting the temperatures in a previous ``VIB'' command, i.e. 146 The ``VIB'' module also can generate mode animation input files in the
|
/dports/science/nwchem-data/nwchem-7.0.2-release/doc/user/ |
H A D | vib.tex | 14 input for the ``VIB'' package. VIB computes the Infra Red frequencies 19 VIB module projects out the translations and rotations of the nuclear 129 The ``VIB'' module can generate the vibrational analysis at various 140 after setting the temperatures in a previous ``VIB'' command, i.e. 146 The ``VIB'' module also can generate mode animation input files in the
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/ |
H A D | TEST_TYPES | 9 VIB|Frequency !3 22 VIB| !3
|
/dports/science/cp2k-data/cp2k-7.1.0/tests/ |
H A D | TEST_TYPES | 9 VIB|Frequency !3 22 VIB| !3
|
/dports/comms/owfs/owfs-3.2p4/module/owlib/src/c/ |
H A D | ow_cmciel.c | 182 Make_SlaveSpecificTag(VIB, fc_stable); // vibration mode 266 if ( BAD( Cache_Get_SlaveSpecific(&vib_stored, sizeof(vib_stored), SlaveSpecificTag(VIB), pn)) ) { in FS_w_vib_mode() 276 Cache_Add_SlaveSpecific(&vib_request, sizeof(vib_request), SlaveSpecificTag(VIB), pn); in FS_w_vib_mode()
|
/dports/biology/molden/molden5.8/plush/ |
H A D | VIB | 1 mol="VIB" Charge="1"
|
/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/ |
H A D | 3rlb_vib.sdf | 84 VIB
|
/dports/games/libretro-fbalpha/fbalpha-84eb9d9/src/burn/snd/ |
H A D | ymf278b.c | 90 INT8 VIB; /* vibrato */ member 726 slot->VIB = data&0x7; in C_w() 986 slot->VIB = 0; in ymf278b_reset()
|
/dports/games/libretro-fbneo/FBNeo-bbe3c05/src/burn/snd/ |
H A D | ymf278b.c | 90 INT8 VIB; /* vibrato */ member 726 slot->VIB = data&0x7; in C_w() 986 slot->VIB = 0; in ymf278b_reset()
|
/dports/emulators/mess/mame-mame0226/src/devices/sound/ |
H A D | ymf278b.h | 50 int8_t VIB; /* vibrato */ member
|