| /dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/ |
| H A D | ffnonbonded.itp | 258 CP1 CC1A 1 0.355468588538 0.109105371453
376 CP2 CC1A 1 0.355468588538 0.109105371453
493 CP3 CC1A 1 0.355468588538 0.109105371453
609 CPT CC1A 1 0.355468588538 0.32731611436
724 CT1 CC1A 1 0.355468588538 0.109105371453
838 CT2 CC1A 1 0.355468588538 0.109105371453
1063 CT CC1A 1 0.355468588538 0.109105371453
1501 HP CC1A 1 0.30719969599 0.188976046736
1608 N CC1A 1 0.351014094948 0.0109105371453
1819 O CC1A 1 0.310923652631 0.377952093472
[all …]
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| H A D | atomtypes.atp | 115 CC1A 12.01100 ; alkene conjugation
202 CC1A 12.011000 ; alkene conjugation ### For DNA
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/ |
| H A D | ccsdinp.h | 8 & CCS, CIS, MP2, CC2, CC1A, CC1B, &
38 COMMON /CCMODELS/ CCS, CIS, MP2, CC2, CC1A, CC1B, &
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| /dports/shells/modernish/modernish-0.16.5/bin/ |
| H A D | modernish | 215 CC18='' CC19='' CC1A='' CC1B='' CC1C=' ' CC1D=' ' CC1E=' ' CC1F=' '
222 CC18 CC19 CC1A CC1B CC1C CC1D CC1E CC1F \
228 …C0B$CC0C$CC0D$CC0E$CC0F$CC10$CC11$CC12$CC13$CC14$CC15$CC16$CC17$CC18$CC19$CC1A$CC1B$CC1C$CC1D$CC1E…
1281 _Msh_qV=${_Msh_qV//$CC1A/'\''${CC1A}'\''}
1340 _Msh_qV_R "$CC1A" \${CC1A}
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/ |
| H A D | ccsd_init0.F | 86 CC1A = .FALSE.
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| H A D | cc_drv.F | 306 LCCSAV(17) = CC1A
506 IF (I.EQ.17) CC1A = LCCSAV(17)
1184 CC1A = LCCSAV(17)
1477 CC1A = .FALSE.
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| H A D | cc_exci.F | 293 IF (CC1A ) THEN
1998 IF (ITRIP.EQ.3) CC1A = .TRUE.
2008 * CC3,CC1A,CC1B,CCRT,CC3LR
2062 IF (CC1A) OME3(IV) =
2072 IF (CC1A) WRITE(LUPRI,'(1X,A9,I3,1X,A15,1X,F10.6)')
2080 IF (CC1A) CC1A = .FALSE.
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| H A D | cc3_omeg.F | 90 WRITE(LUPRI,*) ' In CC3_OMEG: CC1A = ',CC1A
199 IF (CC1A) THEN
299 IF (CC1A) THEN
485 IF (CC1A) THEN
555 IF (CC1A) THEN
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| H A D | cc_qr2rs.F | 105 IF (CC1A) THEN
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| H A D | cc_rhtr.F | 111 IF ( CC1A ) THEN
119 WRITE(LUPRI,*) ' CCSDT, CC1A, CC1B, CC3: ',CCSDT, CC1A,
2800 IF (.NOT. CC1A ) THEN
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| H A D | cceq_solv.F | 517 IF (CC1A) MODEL = 'CC1A '
2700 IF (CC1A) MODEL = 'CCSDT-1A'//LABR12(1:ILEN)
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| H A D | ccsd_energy.F | 103 IF (CC1A) MODEL = 'CCSDT-1a '
918 IF (CC1A) ETY2 = 'CC-1a'
1227 CC1ASV = CC1A
1228 CC1A = .TRUE.
1236 CC1A = CC1ASV
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| H A D | cc_exgr.F | 163 IF (CC1A) THEN
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| H A D | cc_fop.F | 224 IF (CC1A) THEN
2808 CC1ASV = CC1A
2809 CC1A = .TRUE.
2850 CC1A = CC1ASV
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| H A D | cc_slv.F | 118 IF (CC1A) THEN
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| H A D | cc_lr.F | 127 IF (CC1A) THEN
1498 IF (CC1A) THEN
5153 IF (CC1A) THEN
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| H A D | ccsd_input.F | 350 CC1A = .TRUE.
928 * (CCR3.OR.CCRT.OR.CCR1A.OR.CC1B.OR.CC1A.OR.CC1B)))
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| H A D | cc_foppt.F | 94 CC1ASV = CC1A
97 CC1A = .TRUE.
1011 CC1A = CC1ASV
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| /dports/shells/modernish/modernish-0.16.5/lib/modernish/aux/var/loop/ |
| H A D | find.awk | 112 s = replace(s, "\32", "${CC1A}");
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/trueresult/ |
| H A D | cc3_findiff.ref | 932 CC1A, CC1B, CC3: F F T
973 CC1A, CC1B, CC3: F F T
1014 CC1A, CC1B, CC3: F F T
1055 CC1A, CC1B, CC3: F F T
1096 CC1A, CC1B, CC3: F F T
1137 CC1A, CC1B, CC3: F F T
1178 CC1A, CC1B, CC3: F F T
1219 CC1A, CC1B, CC3: F F T
1260 CC1A, CC1B, CC3: F F T
1301 CC1A, CC1B, CC3: F F T
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/Doc_cc/ |
| H A D | ccgeneral.tex | 23 %\item[\Key{CC1A }]
24 % Run calculation for CC1A (?) model.
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| /dports/shells/modernish/modernish-0.16.5/lib/modernish/tst/ |
| H A D | string.t | 443 $CC10 $CC11 $CC12 $CC13 $CC14 $CC15 $CC16 $CC17 $CC18 $CC19 $CC1A $CC1B $CC1C $CC1D $CC1E $CC1F
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/Doc/ |
| H A D | ccgeneral.tex | 217 %\item[\Key{CC1A}]
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| /dports/emulators/z80pack/z80pack-1.37/cromemcosim/ |
| H A D | rdos252.asm | 1497 JR NZ,CC1A
1509 CC1A: CP 0DH label
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| H A D | rdos252.lis | 1725 cc14 20 11 1497 1590 JR NZ,CC1A
1737 cc27 fe 0d 1509 1602 CC1A: CP 0DH
2422 CC09 cc16 CC1A cc27 CC2D cc3a CC3C cc49
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