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Searched refs:VIB (Results 1 – 25 of 118) sorted by relevance

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/dports/biology/mopac/mopac7-1.15/fortran/
H A Dframe.f39 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 DTEST_FILES_RESET2 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 DTEST_FILES7 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 DH2O-VIB-MS-INT-2.inp46 PROJECT H2O-VIB-MS-INT-2
H A DH2O-VIB-MS-INT-1.inp46 PROJECT H2O-VIB-MS-INT-1
/dports/devel/py-cclib/cclib-1.7.1/data/MOPAC/
H A Dh2o-force.aux101 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 Dnh3_ts_ir.out378 $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 Dnh3_ts_ir.out369 $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 DTEST_FILES7 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 DH2O-VIB-MS-INT-1.inp45 PROJECT H2O-VIB-MS-INT-1
H A DH2O-VIB-MS-INT-2.inp45 PROJECT H2O-VIB-MS-INT-2
/dports/science/cdk/cdk-cdk-2.3/base/testdata/src/test/resources/data/gaussian/
H A D4-cyanophenylnitrene-Benzazirine-TS.g94.out671 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 Dphenylnitrene.g94.out643 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 Dphenylnitrene.g92.out882 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 Dabainf.h11 & VIB, RESTAR, DOWALK, GDALL, CCSD, &
25 & VIB, RESTAR, DOWALK, GDALL, CCSD, &
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/doc/user/
H A Dvib.tex14 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 Dvib.tex14 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 DTEST_TYPES9 VIB|Frequency !3
22 VIB| !3
/dports/science/cp2k-data/cp2k-7.1.0/tests/
H A DTEST_TYPES9 VIB|Frequency !3
22 VIB| !3
/dports/comms/owfs/owfs-3.2p4/module/owlib/src/c/
H A Dow_cmciel.c182 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 DVIB1 mol="VIB" Charge="1"
/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/
H A D3rlb_vib.sdf84 VIB
/dports/games/libretro-fbalpha/fbalpha-84eb9d9/src/burn/snd/
H A Dymf278b.c90 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 Dymf278b.c90 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 Dymf278b.h50 int8_t VIB; /* vibrato */ member

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